(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

C29H46O — CID 58581864

IUPAC(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
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@@]34C=CC[C@@H]3C4)CCC[C@]12C
InChIInChI=1S/C29H46O/c1-20(11-12-21(2)27(3,4)5)25-13-14-26-22(9-7-15-28(25,26)6)17-24(19-30)29-16-8-10-23(29)18-29/h8,11-12,16-17,20-21,23-26,30H,7,9-10,13-15,18-19H2,1-6H3/b12-11+,22-17+/t20-,21+,23-,24+,25-,26+,28-,29-/m1/s1
InChIKeySFJDUKLEPDPAAW-NEUOTXTBSA-N
MW410.69 g/mol
LogP7.58
Rot. Bonds6

About (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

(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 (PubChem CID 58581864) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58581864
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name(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
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@@]34C=CC[C@@H]3C4)CCC[C@]12C
InChIInChI=1S/C29H46O/c1-20(11-12-21(2)27(3,4)5)25-13-14-26-22(9-7-15-28(25,26)6)17-24(19-30)29-16-8-10-23(29)18-29/h8,11-12,16-17,20-21,23-26,30H,7,9-10,13-15,18-19H2,1-6H3/b12-11+,22-17+/t20-,21+,23-,24+,25-,26+,28-,29-/m1/s1
InChIKeySFJDUKLEPDPAAW-NEUOTXTBSA-N
XLogP7.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
(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
[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate
CID 88873152
(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
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
3-[1-[1-(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-methylidenecyclopentan-1-ol
CID 90852189
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
[(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
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](/C=C/[C@H](C)C(C)(C)C)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@@]34C=CC[C@@H]3C4)CCC[C@]12C.
What is the InChIKey of (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?
The InChIKey is SFJDUKLEPDPAAW-NEUOTXTBSA-N. The full InChI is InChI=1S/C29H46O/c1-20(11-12-21(2)27(3,4)5)25-13-14-26-22(9-7-15-28(25,26)6)17-24(19-30)29-16-8-10-23(29)18-29/h8,11-12,16-17,20-21,23-26,30H,7,9-10,13-15,18-19H2,1-6H3/b12-11+,22-17+/t20-,21+,23-,24+,25-,26+,28-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.69 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58581864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).