(1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol

C26H40O3S — CID 91150852

IUPAC(1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol
SMILESC=C1CC(O)[C@@](O)(SCCC(C)(C)O)CC1=CC=C1CCC[C@]2(C)C(CC)=CC[C@@H]12
InChIInChI=1S/C26H40O3S/c1-6-21-11-12-22-19(8-7-13-25(21,22)5)9-10-20-17-26(29,23(27)16-18(20)2)30-15-14-24(3,4)28/h9-11,22-23,27-29H,2,6-8,12-17H2,1,3-5H3/t22-,23?,25+,26-/m0/s1
InChIKeyFEMDLFBQOQWBDY-FBBPCMQYSA-N
MW432.67 g/mol
LogP5.68
Rot. Bonds6

About (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol

(1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol (PubChem CID 91150852) has the molecular formula C26H40O3S and a molecular weight of 432.67 g/mol. Its IUPAC name is (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol
PubChem CID91150852
Molecular FormulaC26H40O3S
Molecular Weight432.67 g/mol
Exact Mass432.27
IUPAC Name(1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol
SMILESC=C1CC(O)[C@@](O)(SCCC(C)(C)O)CC1=CC=C1CCC[C@]2(C)C(CC)=CC[C@@H]12
InChIInChI=1S/C26H40O3S/c1-6-21-11-12-22-19(8-7-13-25(21,22)5)9-10-20-17-26(29,23(27)16-18(20)2)30-15-14-24(3,4)28/h9-11,22-23,27-29H,2,6-8,12-17H2,1,3-5H3/t22-,23?,25+,26-/m0/s1
InChIKeyFEMDLFBQOQWBDY-FBBPCMQYSA-N
XLogP5.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol 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 (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol?
The IUPAC name of (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol (CID 91150852) is (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol.
What is the SMILES notation for (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol?
The canonical SMILES for (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol is C=C1CC(O)[C@@](O)(SCCC(C)(C)O)CC1=CC=C1CCC[C@]2(C)C(CC)=CC[C@@H]12.
What is the InChIKey of (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol?
The InChIKey is FEMDLFBQOQWBDY-FBBPCMQYSA-N. The full InChI is InChI=1S/C26H40O3S/c1-6-21-11-12-22-19(8-7-13-25(21,22)5)9-10-20-17-26(29,23(27)16-18(20)2)30-15-14-24(3,4)28/h9-11,22-23,27-29H,2,6-8,12-17H2,1,3-5H3/t22-,23?,25+,26-/m0/s1.
What are the key properties of (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol?
(1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol has a molecular weight of 432.67 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[2-[(3aS,7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1-(3-hydroxy-3-methylbutyl)sulfanyl-4-methylidenecyclohexane-1,2-diol is sourced from PubChem (CID 91150852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).