(3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one

C63H106Cl2O18S2Si6 — CID 123973142

IUPAC(3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.CC[C@H]1OC(O)(c2ccc(C)c(C(O)c3ccc(Cl)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.COC1(c2ccc(C)c(C(O)c3ccc(Cl)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H47ClO6SSi3.C19H23ClO7S.C16H36O5Si3/c1-12-21-25(33-37(3,4)5)26(34-38(6,7)8)27(35-39(9,10)11)28(31,32-21)19-14-13-18(2)20(17-19)24(30)22-15-16-23(29)36-22;1-9-3-4-10(7-11(9)15(22)13-5-6-14(20)28-13)19(26-2)18(25)17(24)16(23)12(8-21)27-19;1-11-12-13(19-22(2,3)4)14(20-23(5,6)7)15(16(17)18-12)21-24(8,9)10/h13-17,21,24-27,30-31H,12H2,1-11H3;3-7,12,15-18,21-25H,8H2,1-2H3;12-15H,11H2,1-10H3/t21-,24?,25-,26+,27-,28?;12-,15?,16-,17+,18-,19?;12-,13-,14+,15-/m111/s1
InChIKeyKKSGUMSUSNPHBF-QYNDYAEWSA-N
MW1455.08 g/mol
LogP12.45
Rot. Bonds22

About (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one

(3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one (PubChem CID 123973142) has the molecular formula C63H106Cl2O18S2Si6 and a molecular weight of 1455.08 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one
PubChem CID123973142
Molecular FormulaC63H106Cl2O18S2Si6
Molecular Weight1455.08 g/mol
Exact Mass1452.48
IUPAC Name(3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one
SMILESCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.CC[C@H]1OC(O)(c2ccc(C)c(C(O)c3ccc(Cl)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.COC1(c2ccc(C)c(C(O)c3ccc(Cl)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H47ClO6SSi3.C19H23ClO7S.C16H36O5Si3/c1-12-21-25(33-37(3,4)5)26(34-38(6,7)8)27(35-39(9,10)11)28(31,32-21)19-14-13-18(2)20(17-19)24(30)22-15-16-23(29)36-22;1-9-3-4-10(7-11(9)15(22)13-5-6-14(20)28-13)19(26-2)18(25)17(24)16(23)12(8-21)27-19;1-11-12-13(19-22(2,3)4)14(20-23(5,6)7)15(16(17)18-12)21-24(8,9)10/h13-17,21,24-27,30-31H,12H2,1-11H3;3-7,12,15-18,21-25H,8H2,1-2H3;12-15H,11H2,1-10H3/t21-,24?,25-,26+,27-,28?;12-,15?,16-,17+,18-,19?;12-,13-,14+,15-/m111/s1
InChIKeyKKSGUMSUSNPHBF-QYNDYAEWSA-N
XLogP12.45
TPSA250.98 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.08
LogP ≤ 512.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one (CID 123973142) is (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one is CC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.CC[C@H]1OC(O)(c2ccc(C)c(C(O)c3ccc(Cl)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.COC1(c2ccc(C)c(C(O)c3ccc(Cl)s3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one?
The InChIKey is KKSGUMSUSNPHBF-QYNDYAEWSA-N. The full InChI is InChI=1S/C28H47ClO6SSi3.C19H23ClO7S.C16H36O5Si3/c1-12-21-25(33-37(3,4)5)26(34-38(6,7)8)27(35-39(9,10)11)28(31,32-21)19-14-13-18(2)20(17-19)24(30)22-15-16-23(29)36-22;1-9-3-4-10(7-11(9)15(22)13-5-6-14(20)28-13)19(26-2)18(25)17(24)16(23)12(8-21)27-19;1-11-12-13(19-22(2,3)4)14(20-23(5,6)7)15(16(17)18-12)21-24(8,9)10/h13-17,21,24-27,30-31H,12H2,1-11H3;3-7,12,15-18,21-25H,8H2,1-2H3;12-15H,11H2,1-10H3/t21-,24?,25-,26+,27-,28?;12-,15?,16-,17+,18-,19?;12-,13-,14+,15-/m111/s1.
What are the key properties of (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one?
(3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one has a molecular weight of 1455.08 g/mol, XLogP of 12.45, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-ol;(3R,4S,5S,6R)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(trimethylsilyloxy)oxan-2-one is sourced from PubChem (CID 123973142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).