[3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate

C37H46O7S — CID 89007662

IUPAC[3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2=CCCC(COC(=O)c3ccccc3O)=C2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C37H46O7S/c1-6-34(4)18-29(35(5)22(2)17-37-21-36(33(35)37,15-14-28(37)39)23(3)31(34)41)44-30(40)20-45-25-11-9-10-24(16-25)19-43-32(42)26-12-7-8-13-27(26)38/h6-8,11-13,16,22-23,29,31,33,38,41H,1,9-10,14-15,17-21H2,2-5H3/t22?,23-,29+,31-,33?,34+,35?,36?,37?/m0/s1
InChIKeyDTBDPZQFUKINIC-XHVIGNDASA-N
MW634.84 g/mol
LogP6.79
Rot. Bonds8

About [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate

[3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate (PubChem CID 89007662) has the molecular formula C37H46O7S and a molecular weight of 634.84 g/mol. Its IUPAC name is [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name[3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate
PubChem CID89007662
Molecular FormulaC37H46O7S
Molecular Weight634.84 g/mol
Exact Mass634.30
IUPAC Name[3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2=CCCC(COC(=O)c3ccccc3O)=C2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O
InChIInChI=1S/C37H46O7S/c1-6-34(4)18-29(35(5)22(2)17-37-21-36(33(35)37,15-14-28(37)39)23(3)31(34)41)44-30(40)20-45-25-11-9-10-24(16-25)19-43-32(42)26-12-7-8-13-27(26)38/h6-8,11-13,16,22-23,29,31,33,38,41H,1,9-10,14-15,17-21H2,2-5H3/t22?,23-,29+,31-,33?,34+,35?,36?,37?/m0/s1
InChIKeyDTBDPZQFUKINIC-XHVIGNDASA-N
XLogP6.79
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.84
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate?
The IUPAC name of [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate (CID 89007662) is [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate.
What is the SMILES notation for [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate?
The canonical SMILES for [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2=CCCC(COC(=O)c3ccccc3O)=C2)C2(C)C(C)CC34CC(CCC3=O)(C42)[C@@H](C)[C@@H]1O.
What is the InChIKey of [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate?
The InChIKey is DTBDPZQFUKINIC-XHVIGNDASA-N. The full InChI is InChI=1S/C37H46O7S/c1-6-34(4)18-29(35(5)22(2)17-37-21-36(33(35)37,15-14-28(37)39)23(3)31(34)41)44-30(40)20-45-25-11-9-10-24(16-25)19-43-32(42)26-12-7-8-13-27(26)38/h6-8,11-13,16,22-23,29,31,33,38,41H,1,9-10,14-15,17-21H2,2-5H3/t22?,23-,29+,31-,33?,34+,35?,36?,37?/m0/s1.
What are the key properties of [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate?
[3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate has a molecular weight of 634.84 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(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]oxy]-2-oxoethyl]sulfanylcyclohexa-1,3-dien-1-yl]methyl 2-hydroxybenzoate is sourced from PubChem (CID 89007662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).