3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile

C31H47NO2 — CID 90846027

IUPAC3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile
SMILESC=C1CC[C@](O)(OCCC#N)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C
InChIInChI=1S/C31H47NO2/c1-22(2)23(3)10-11-25(5)28-14-15-29-26(9-7-17-30(28,29)6)12-13-27-21-31(33,18-16-24(27)4)34-20-8-19-32/h10-13,22-23,25,28-29,33H,4,7-9,14-18,20-21H2,1-3,5-6H3/t23-,25+,28+,29?,30+,31-/m0/s1
InChIKeyXDWZDODFUGFTJQ-NCBJKLSWSA-N
MW465.72 g/mol
LogP7.90
Rot. Bonds8

About 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile

3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile (PubChem CID 90846027) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile
PubChem CID90846027
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile
SMILESC=C1CC[C@](O)(OCCC#N)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C
InChIInChI=1S/C31H47NO2/c1-22(2)23(3)10-11-25(5)28-14-15-29-26(9-7-17-30(28,29)6)12-13-27-21-31(33,18-16-24(27)4)34-20-8-19-32/h10-13,22-23,25,28-29,33H,4,7-9,14-18,20-21H2,1-3,5-6H3/t23-,25+,28+,29?,30+,31-/m0/s1
InChIKeyXDWZDODFUGFTJQ-NCBJKLSWSA-N
XLogP7.90
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile with MolForge

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Related Compounds

(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-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 86280331
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-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 124871811
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-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 6540731
(1S,3Z)-3-[(2E)-2-[1-[(E,2R,5R)-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 59753066
(1S,3Z)-3-[(2E)-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]-1-aminooxy-4-methylidenecyclohexan-1-ol
CID 175268555
(1R,3aS,4E,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-[(2Z)-2-[(5S)-5-hydroperoxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 163080775
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-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 90820058
1-[(1S,3E)-3-[(2E)-2-[(1R)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370594
1-[(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370566
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 58687215
(3R,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methylidenecyclohexane-1,1,3-triol
CID 87805756
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-methylidenecyclohexane-1,1,3-triol
CID 87087721

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile?
The IUPAC name of 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile (CID 90846027) is 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile.
What is the SMILES notation for 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile?
The canonical SMILES for 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile is C=C1CC[C@](O)(OCCC#N)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)C.
What is the InChIKey of 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile?
The InChIKey is XDWZDODFUGFTJQ-NCBJKLSWSA-N. The full InChI is InChI=1S/C31H47NO2/c1-22(2)23(3)10-11-25(5)28-14-15-29-26(9-7-17-30(28,29)6)12-13-27-21-31(33,18-16-24(27)4)34-20-8-19-32/h10-13,22-23,25,28-29,33H,4,7-9,14-18,20-21H2,1-3,5-6H3/t23-,25+,28+,29?,30+,31-/m0/s1.
What are the key properties of 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile?
3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile has a molecular weight of 465.72 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-hydroxy-4-methylidenecyclohexyl]oxypropanenitrile is sourced from PubChem (CID 90846027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).