(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one

C28H44O3 — CID 58581848

IUPAC(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4=O)CCC[C@]12C
InChIInChI=1S/C28H44O3/c1-18(8-9-19(2)26(3,4)31)23-11-12-24-20(7-6-14-27(23,24)5)15-22(17-29)28-16-21(28)10-13-25(28)30/h8-9,15,18-19,21-24,29,31H,6-7,10-14,16-17H2,1-5H3/b9-8+,20-15+/t18-,19+,21-,22+,23-,24+,27-,28+/m1/s1
InChIKeyDSOQIQFTPUXFMN-MIFNVWOISA-N
MW428.66 g/mol
LogP5.71
Rot. Bonds7

About (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one

(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one (PubChem CID 58581848) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
PubChem CID58581848
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4=O)CCC[C@]12C
InChIInChI=1S/C28H44O3/c1-18(8-9-19(2)26(3,4)31)23-11-12-24-20(7-6-14-27(23,24)5)15-22(17-29)28-16-21(28)10-13-25(28)30/h8-9,15,18-19,21-24,29,31H,6-7,10-14,16-17H2,1-5H3/b9-8+,20-15+/t18-,19+,21-,22+,23-,24+,27-,28+/m1/s1
InChIKeyDSOQIQFTPUXFMN-MIFNVWOISA-N
XLogP5.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
CID 70645172
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
CID 58581870
(2R,3E)-3-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-[(1R,5R)-1-bicyclo[3.1.0]hex-2-enyl]propan-1-ol
CID 58581864
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
[(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-3-hydroxy-2-[(1S,5R)-2-hydroxy-2-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl] acetate
CID 58581857
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidene-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579726
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 172896166
[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
CID 118579714
trans-(1S,3E,4S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
CID 6438813
cis-(1S,4R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
CID 162896084
cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 125033113
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87086023

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one (CID 58581848) is (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one is C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4=O)CCC[C@]12C.
What is the InChIKey of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
The InChIKey is DSOQIQFTPUXFMN-MIFNVWOISA-N. The full InChI is InChI=1S/C28H44O3/c1-18(8-9-19(2)26(3,4)31)23-11-12-24-20(7-6-14-27(23,24)5)15-22(17-29)28-16-21(28)10-13-25(28)30/h8-9,15,18-19,21-24,29,31H,6-7,10-14,16-17H2,1-5H3/b9-8+,20-15+/t18-,19+,21-,22+,23-,24+,27-,28+/m1/s1.
What are the key properties of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one has a molecular weight of 428.66 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 58581848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).