1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione

C27H40O3S — CID 87347023

IUPAC1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=S)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H40O3S/c1-17-20(14-21(28)15-24(17)29)10-9-19-8-7-13-27(6)22(11-12-23(19)27)18(2)30-16-25(31)26(3,4)5/h9-11,18,21,23-24,28-29H,1,7-8,12-16H2,2-6H3/t18-,21+,23-,24-,27+/m0/s1
InChIKeyJEEPGNDJUGJOLO-RQUFJMQXSA-N
MW444.68 g/mol
LogP5.87
Rot. Bonds5

About 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione

1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione (PubChem CID 87347023) has the molecular formula C27H40O3S and a molecular weight of 444.68 g/mol. Its IUPAC name is 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione.

Molecular Properties

Compound Name1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione
PubChem CID87347023
Molecular FormulaC27H40O3S
Molecular Weight444.68 g/mol
Exact Mass444.27
IUPAC Name1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione
SMILESC=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=S)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H40O3S/c1-17-20(14-21(28)15-24(17)29)10-9-19-8-7-13-27(6)22(11-12-23(19)27)18(2)30-16-25(31)26(3,4)5/h9-11,18,21,23-24,28-29H,1,7-8,12-16H2,2-6H3/t18-,21+,23-,24-,27+/m0/s1
InChIKeyJEEPGNDJUGJOLO-RQUFJMQXSA-N
XLogP5.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347138
2,3,3-trimethylbutan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87346970
3-ethylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347181
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347083
2-methylheptan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347145
(1-ethylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347060
cis-(1S,3S,5Z)-5-[(2Z)-2-[(3aS,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177437127
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89059376
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 177436267
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2S,6Z)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11962658
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-6-methoxyimino-7,7-dimethyloct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 157267152

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione?
The IUPAC name of 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione (CID 87347023) is 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione.
What is the SMILES notation for 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione?
The canonical SMILES for 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)OCC(=S)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione?
The InChIKey is JEEPGNDJUGJOLO-RQUFJMQXSA-N. The full InChI is InChI=1S/C27H40O3S/c1-17-20(14-21(28)15-24(17)29)10-9-19-8-7-13-27(6)22(11-12-23(19)27)18(2)30-16-25(31)26(3,4)5/h9-11,18,21,23-24,28-29H,1,7-8,12-16H2,2-6H3/t18-,21+,23-,24-,27+/m0/s1.
What are the key properties of 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione?
1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione has a molecular weight of 444.68 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]-3,3-dimethylbutane-2-thione is sourced from PubChem (CID 87347023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).