(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

C29H48O4 — CID 58581870

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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
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)CO)CCC[C@]12C
InChIInChI=1S/C29H48O4/c1-19(8-9-20(2)26(3,4)32)24-10-11-25-21(7-6-13-27(24,25)5)15-23(17-30)29-16-22(29)12-14-28(29,33)18-31/h8-9,15,19-20,22-25,30-33H,6-7,10-14,16-18H2,1-5H3/b9-8+,21-15+/t19-,20+,22-,23+,24-,25+,27-,28?,29+/m1/s1
InChIKeyKYQQUWHSYPQORI-MFIMBUIBSA-N
MW460.70 g/mol
LogP4.86
Rot. Bonds8

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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol

(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 (PubChem CID 58581870) has the molecular formula C29H48O4 and a molecular weight of 460.70 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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol.

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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
PubChem CID58581870
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
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)CO)CCC[C@]12C
InChIInChI=1S/C29H48O4/c1-19(8-9-20(2)26(3,4)32)24-10-11-25-21(7-6-13-27(24,25)5)15-23(17-30)29-16-22(29)12-14-28(29,33)18-31/h8-9,15,19-20,22-25,30-33H,6-7,10-14,16-18H2,1-5H3/b9-8+,21-15+/t19-,20+,22-,23+,24-,25+,27-,28?,29+/m1/s1
InChIKeyKYQQUWHSYPQORI-MFIMBUIBSA-N
XLogP4.86
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol with MolForge

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Related Compounds

[(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
(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
(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
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,3R,5Z)-5-[(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-methylidenecyclohexane-1,3-diol
CID 88702313
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
trans-(1R,3S,5E)-5-[(2Z)-2-[1-[(E,2S)-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 10202864
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
(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
(1R,3Z)-3-[(2E)-2-[1-[(E,2S,5R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 176520112
[(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

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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol?
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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol (CID 58581870) 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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol.
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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol?
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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol 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)CO)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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol?
The InChIKey is KYQQUWHSYPQORI-MFIMBUIBSA-N. The full InChI is InChI=1S/C29H48O4/c1-19(8-9-20(2)26(3,4)32)24-10-11-25-21(7-6-13-27(24,25)5)15-23(17-30)29-16-22(29)12-14-28(29,33)18-31/h8-9,15,19-20,22-25,30-33H,6-7,10-14,16-18H2,1-5H3/b9-8+,21-15+/t19-,20+,22-,23+,24-,25+,27-,28?,29+/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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol?
(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 has a molecular weight of 460.70 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 4 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]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 58581870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).