3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol

C28H44O8S3 — CID 161197861

IUPAC3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol
SMILESCC1OC2CSC1C2C.CC1OC2CSC1C2O.CC[C@H]1OC(OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C15H22O5S.C7H12OS.C6H10O2S/c1-5-13-11(3)14(15(18-4)19-13)20-21(16,17)12-8-6-10(2)7-9-12;1-4-6-3-9-7(4)5(2)8-6;1-3-6-5(7)4(8-3)2-9-6/h6-9,11,13-15H,5H2,1-4H3;4-7H,3H2,1-2H3;3-7H,2H2,1H3/t11-,13+,14+,15?;;/m0../s1
InChIKeyUUOWQTJCMKGWCB-AZRBSUBLSA-N
MW604.85 g/mol
LogP4.26
Rot. Bonds5

About 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol

3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol (PubChem CID 161197861) has the molecular formula C28H44O8S3 and a molecular weight of 604.85 g/mol. Its IUPAC name is 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol
PubChem CID161197861
Molecular FormulaC28H44O8S3
Molecular Weight604.85 g/mol
Exact Mass604.22
IUPAC Name3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol
SMILESCC1OC2CSC1C2C.CC1OC2CSC1C2O.CC[C@H]1OC(OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C15H22O5S.C7H12OS.C6H10O2S/c1-5-13-11(3)14(15(18-4)19-13)20-21(16,17)12-8-6-10(2)7-9-12;1-4-6-3-9-7(4)5(2)8-6;1-3-6-5(7)4(8-3)2-9-6/h6-9,11,13-15H,5H2,1-4H3;4-7H,3H2,1-2H3;3-7H,2H2,1H3/t11-,13+,14+,15?;;/m0../s1
InChIKeyUUOWQTJCMKGWCB-AZRBSUBLSA-N
XLogP4.26
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol with MolForge

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Related Compounds

[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-(4-methylphenyl)sulfonyloxyoxan-2-yl] acetate
CID 58419243
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 58419244
[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 98512350
[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 54131403
[(2S,3R,4S,5S)-4-hydroxy-5-[(1S)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]-2-methoxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 87752334
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] benzenesulfonate
CID 15714967
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 131883617
[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 165342375
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol (CID 161197861) is 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol is CC1OC2CSC1C2C.CC1OC2CSC1C2O.CC[C@H]1OC(OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1C.
What is the InChIKey of 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol?
The InChIKey is UUOWQTJCMKGWCB-AZRBSUBLSA-N. The full InChI is InChI=1S/C15H22O5S.C7H12OS.C6H10O2S/c1-5-13-11(3)14(15(18-4)19-13)20-21(16,17)12-8-6-10(2)7-9-12;1-4-6-3-9-7(4)5(2)8-6;1-3-6-5(7)4(8-3)2-9-6/h6-9,11,13-15H,5H2,1-4H3;4-7H,3H2,1-2H3;3-7H,2H2,1H3/t11-,13+,14+,15?;;/m0../s1.
What are the key properties of 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol?
3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol has a molecular weight of 604.85 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-oxa-5-thiabicyclo[2.2.1]heptane;[(3R,4S,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-yl] 4-methylbenzenesulfonate;3-methyl-2-oxa-5-thiabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 161197861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).