[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate

C31H42O7S2 — CID 89211115

IUPAC[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(COS(C)(=O)=O)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H42O7S2/c1-7-28(4)15-24(38-25(33)17-39-22-10-8-9-21(13-22)16-37-40(6,35)36)29(5)19(2)14-31-18-30(27(29)31,12-11-23(31)32)20(3)26(28)34/h7-10,13,19-20,24,26-27,34H,1,11-12,14-18H2,2-6H3/t19?,20-,24+,26-,27?,28+,29?,30?,31?/m0/s1
InChIKeyALCDLLPMDVPNJL-QOXZTMMYSA-N
MW590.80 g/mol
LogP5.16
Rot. Bonds8

About [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate

[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate (PubChem CID 89211115) has the molecular formula C31H42O7S2 and a molecular weight of 590.80 g/mol. Its IUPAC name is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate
PubChem CID89211115
Molecular FormulaC31H42O7S2
Molecular Weight590.80 g/mol
Exact Mass590.24
IUPAC Name[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(COS(C)(=O)=O)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H42O7S2/c1-7-28(4)15-24(38-25(33)17-39-22-10-8-9-21(13-22)16-37-40(6,35)36)29(5)19(2)14-31-18-30(27(29)31,12-11-23(31)32)20(3)26(28)34/h7-10,13,19-20,24,26-27,34H,1,11-12,14-18H2,2-6H3/t19?,20-,24+,26-,27?,28+,29?,30?,31?/m0/s1
InChIKeyALCDLLPMDVPNJL-QOXZTMMYSA-N
XLogP5.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
The IUPAC name of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate (CID 89211115) is [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
The canonical SMILES for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(COS(C)(=O)=O)c2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
The InChIKey is ALCDLLPMDVPNJL-QOXZTMMYSA-N. The full InChI is InChI=1S/C31H42O7S2/c1-7-28(4)15-24(38-25(33)17-39-22-10-8-9-21(13-22)16-37-40(6,35)36)29(5)19(2)14-31-18-30(27(29)31,12-11-23(31)32)20(3)26(28)34/h7-10,13,19-20,24,26-27,34H,1,11-12,14-18H2,2-6H3/t19?,20-,24+,26-,27?,28+,29?,30?,31?/m0/s1.
What are the key properties of [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
[(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate has a molecular weight of 590.80 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,11S,12S,13R)-11-ethenyl-12-hydroxy-7,8,11,13-tetramethyl-4-oxo-9-tetracyclo[6.5.1.11,5.05,14]pentadecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 89211115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).