(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane

C63H90Cl2O13SSi2 — CID 160955885

IUPAC(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane
SMILESCOC1(c2ccc(Cl)c(Cc3ccc(C4COC5(CCCC5)C4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COS.[3H]C[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(C4COC5(CCCC5)C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C
InChIInChI=1S/C34H51ClO5Si2.C28H35ClO7.CH4OS/c1-23-24(2)38-34(36,32(40-42(6,7)8)31(23)39-41(3,4)5)29-15-16-30(35)27(20-29)19-25-11-13-26(14-12-25)28-21-33(37-22-28)17-9-10-18-33;1-34-28(26(33)25(32)24(31)23(15-30)36-28)21-8-9-22(29)19(13-21)12-17-4-6-18(7-5-17)20-14-27(35-16-20)10-2-3-11-27;1-2-3/h11-16,20,23-24,28,31-32,36H,9-10,17-19,21-22H2,1-8H3;4-9,13,20,23-26,30-33H,2-3,10-12,14-16H2,1H3;3H,1H3/t23-,24-,28?,31+,32-,34?;20?,23-,24-,25+,26-,28?;/m11./s1/i2T;;
InChIKeySWJMURMKSDPDTO-NRMWOQLASA-N
MW1216.55 g/mol
LogP11.89
Rot. Bonds15

About (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane

(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane (PubChem CID 160955885) has the molecular formula C63H90Cl2O13SSi2 and a molecular weight of 1216.55 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane
PubChem CID160955885
Molecular FormulaC63H90Cl2O13SSi2
Molecular Weight1216.55 g/mol
Exact Mass1214.51
IUPAC Name(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane
SMILESCOC1(c2ccc(Cl)c(Cc3ccc(C4COC5(CCCC5)C4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COS.[3H]C[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(C4COC5(CCCC5)C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C
InChIInChI=1S/C34H51ClO5Si2.C28H35ClO7.CH4OS/c1-23-24(2)38-34(36,32(40-42(6,7)8)31(23)39-41(3,4)5)29-15-16-30(35)27(20-29)19-25-11-13-26(14-12-25)28-21-33(37-22-28)17-9-10-18-33;1-34-28(26(33)25(32)24(31)23(15-30)36-28)21-8-9-22(29)19(13-21)12-17-4-6-18(7-5-17)20-14-27(35-16-20)10-2-3-11-27;1-2-3/h11-16,20,23-24,28,31-32,36H,9-10,17-19,21-22H2,1-8H3;4-9,13,20,23-26,30-33H,2-3,10-12,14-16H2,1H3;3H,1H3/t23-,24-,28?,31+,32-,34?;20?,23-,24-,25+,26-,28?;/m11./s1/i2T;;
InChIKeySWJMURMKSDPDTO-NRMWOQLASA-N
XLogP11.89
TPSA174.99 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001216.55
LogP ≤ 511.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
CID 58343628
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane
CID 160684470
(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-6-trimethylsilyl-3,4-bis(trimethylsilyloxy)oxan-2-ol
CID 58343637
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-ol;(1R,2S,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(1-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 160746708
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636
[(2R,3S,4S,5R)-3,5-diacetyloxy-6-[4-chloro-3-[(4-spiro[3.5]nonan-7-ylphenyl)methyl]phenyl]-4-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 90127668
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-ol
CID 131736378

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane?
The IUPAC name of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane (CID 160955885) is (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane.
What is the SMILES notation for (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane?
The canonical SMILES for (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane is COC1(c2ccc(Cl)c(Cc3ccc(C4COC5(CCCC5)C4)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.COS.[3H]C[C@H]1OC(O)(c2ccc(Cl)c(Cc3ccc(C4COC5(CCCC5)C4)cc3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1C.
What is the InChIKey of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane?
The InChIKey is SWJMURMKSDPDTO-NRMWOQLASA-N. The full InChI is InChI=1S/C34H51ClO5Si2.C28H35ClO7.CH4OS/c1-23-24(2)38-34(36,32(40-42(6,7)8)31(23)39-41(3,4)5)29-15-16-30(35)27(20-29)19-25-11-13-26(14-12-25)28-21-33(37-22-28)17-9-10-18-33;1-34-28(26(33)25(32)24(31)23(15-30)36-28)21-8-9-22(29)19(13-21)12-17-4-6-18(7-5-17)20-14-27(35-16-20)10-2-3-11-27;1-2-3/h11-16,20,23-24,28,31-32,36H,9-10,17-19,21-22H2,1-8H3;4-9,13,20,23-26,30-33H,2-3,10-12,14-16H2,1H3;3H,1H3/t23-,24-,28?,31+,32-,34?;20?,23-,24-,25+,26-,28?;/m11./s1/i2T;;.
What are the key properties of (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane?
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane has a molecular weight of 1216.55 g/mol, XLogP of 11.89, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-2-[4-chloro-3-[[4-(1-oxaspiro[4.4]nonan-3-yl)phenyl]methyl]phenyl]-5-methyl-3,4-bis(trimethylsilyloxy)-6-(tritiomethyl)oxan-2-ol;sulfanyloxymethane is sourced from PubChem (CID 160955885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).