(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

C24H34O5S — CID 10917077

IUPAC(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESCOc1ccc(CS[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1
InChIInChI=1S/C24H34O5S/c1-16-6-4-3-5-7-18-12-19(25)13-21(18)24(27)22(14-23(26)29-16)30-15-17-8-10-20(28-2)11-9-17/h5,7-11,16,18-19,21-22,24-25,27H,3-4,6,12-15H2,1-2H3/b7-5+/t16-,18+,19-,21+,22+,24-/m0/s1
InChIKeyZRNAFRGYJDHEFT-DADGVEKRSA-N
MW434.60 g/mol
LogP4.11
Rot. Bonds4

About (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (PubChem CID 10917077) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.

Molecular Properties

Compound Name(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
PubChem CID10917077
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESCOc1ccc(CS[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1
InChIInChI=1S/C24H34O5S/c1-16-6-4-3-5-7-18-12-19(25)13-21(18)24(27)22(14-23(26)29-16)30-15-17-8-10-20(28-2)11-9-17/h5,7-11,16,18-19,21-22,24-25,27H,3-4,6,12-15H2,1-2H3/b7-5+/t16-,18+,19-,21+,22+,24-/m0/s1
InChIKeyZRNAFRGYJDHEFT-DADGVEKRSA-N
XLogP4.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The IUPAC name of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (CID 10917077) is (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.
What is the SMILES notation for (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The canonical SMILES for (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is COc1ccc(CS[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1.
What is the InChIKey of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The InChIKey is ZRNAFRGYJDHEFT-DADGVEKRSA-N. The full InChI is InChI=1S/C24H34O5S/c1-16-6-4-3-5-7-18-12-19(25)13-21(18)24(27)22(14-23(26)29-16)30-15-17-8-10-20(28-2)11-9-17/h5,7-11,16,18-19,21-22,24-25,27H,3-4,6,12-15H2,1-2H3/b7-5+/t16-,18+,19-,21+,22+,24-/m0/s1.
What are the key properties of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one has a molecular weight of 434.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-[(4-methoxyphenyl)methylsulfanyl]-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is sourced from PubChem (CID 10917077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).