[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol

C20H20O5S — CID 10738044

IUPAC[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol
SMILESO=S(=O)(c1ccccc1)C12[C@@H]3C=C[C@@]4(CCC[C@]5(C=C[C@H]1O5)C24CO)O3
InChIInChI=1S/C20H20O5S/c21-13-19-17-9-4-10-18(19)12-8-16(25-18)20(19,15(24-17)7-11-17)26(22,23)14-5-2-1-3-6-14/h1-3,5-8,11-12,15-16,21H,4,9-10,13H2/t15-,16+,17+,18-,19?,20?
InChIKeyGWRIETHYHHTQBZ-MFVSGWCXSA-N
MW372.44 g/mol
LogP1.78
Rot. Bonds3

About [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol

[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol (PubChem CID 10738044) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol.

Molecular Properties

Compound Name[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol
PubChem CID10738044
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol
SMILESO=S(=O)(c1ccccc1)C12[C@@H]3C=C[C@@]4(CCC[C@]5(C=C[C@H]1O5)C24CO)O3
InChIInChI=1S/C20H20O5S/c21-13-19-17-9-4-10-18(19)12-8-16(25-18)20(19,15(24-17)7-11-17)26(22,23)14-5-2-1-3-6-14/h1-3,5-8,11-12,15-16,21H,4,9-10,13H2/t15-,16+,17+,18-,19?,20?
InChIKeyGWRIETHYHHTQBZ-MFVSGWCXSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol?
The IUPAC name of [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol (CID 10738044) is [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol.
What is the SMILES notation for [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol?
The canonical SMILES for [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol is O=S(=O)(c1ccccc1)C12[C@@H]3C=C[C@@]4(CCC[C@]5(C=C[C@H]1O5)C24CO)O3.
What is the InChIKey of [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol?
The InChIKey is GWRIETHYHHTQBZ-MFVSGWCXSA-N. The full InChI is InChI=1S/C20H20O5S/c21-13-19-17-9-4-10-18(19)12-8-16(25-18)20(19,15(24-17)7-11-17)26(22,23)14-5-2-1-3-6-14/h1-3,5-8,11-12,15-16,21H,4,9-10,13H2/t15-,16+,17+,18-,19?,20?.
What are the key properties of [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol?
[(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol has a molecular weight of 372.44 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,9S)-5-(benzenesulfonyl)-14,15-dioxapentacyclo[7.3.1.11,4.16,9.05,13]pentadeca-2,7-dien-13-yl]methanol is sourced from PubChem (CID 10738044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).