(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C32H49NO2 — CID 134477191

IUPAC(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=CCO/N=C(/CCCC)CCC[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C
InChIInChI=1S/C32H49NO2/c1-6-8-13-28(33-35-22-7-2)14-9-11-25(4)30-19-20-31-26(12-10-21-32(30,31)5)16-17-27-23-29(34)18-15-24(27)3/h7,16-17,19,25,29,31,34H,2-3,6,8-15,18,20-23H2,1,4-5H3/b26-16+,27-17-,33-28-/t25-,29+,31+,32-/m1/s1
InChIKeyHEULPZHCQFUZGM-WEMCLYEYSA-N
MW479.75 g/mol
LogP8.63
Rot. Bonds12

About (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 134477191) has the molecular formula C32H49NO2 and a molecular weight of 479.75 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
PubChem CID134477191
Molecular FormulaC32H49NO2
Molecular Weight479.75 g/mol
Exact Mass479.38
IUPAC Name(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
SMILESC=CCO/N=C(/CCCC)CCC[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C
InChIInChI=1S/C32H49NO2/c1-6-8-13-28(33-35-22-7-2)14-9-11-25(4)30-19-20-31-26(12-10-21-32(30,31)5)16-17-27-23-29(34)18-15-24(27)3/h7,16-17,19,25,29,31,34H,2-3,6,8-15,18,20-23H2,1,4-5H3/b26-16+,27-17-,33-28-/t25-,29+,31+,32-/m1/s1
InChIKeyHEULPZHCQFUZGM-WEMCLYEYSA-N
XLogP8.63
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-(5,5-difluoro-5-methylsulfonylpentan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134472057
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-5-tert-butylsulfonyl-5-fluorohexan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 142019795
[(1S,3Z,5R)-5-hydroxy-3-[(2E)-2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] octadecanoate
CID 10233601
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-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58581983
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420
(3Z)-3-[(2E)-2-[1-[(Z,2R)-5-(benzenesulfinyl)-5-chloropent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;ethane
CID 142907597
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 172918141
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-methylhex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330355
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-8-hydroxy-8-methylnon-6-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24779630
(1S,3Z)-3-[(2E)-2-[(3aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluorohex-3-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53330522
(5Z)-3-chloro-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 90121282

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 134477191) is (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=CCO/N=C(/CCCC)CCC[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]12C.
What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
The InChIKey is HEULPZHCQFUZGM-WEMCLYEYSA-N. The full InChI is InChI=1S/C32H49NO2/c1-6-8-13-28(33-35-22-7-2)14-9-11-25(4)30-19-20-31-26(12-10-21-32(30,31)5)16-17-27-23-29(34)18-15-24(27)3/h7,16-17,19,25,29,31,34H,2-3,6,8-15,18,20-23H2,1,4-5H3/b26-16+,27-17-,33-28-/t25-,29+,31+,32-/m1/s1.
What are the key properties of (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 479.75 g/mol, XLogP of 8.63, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(2R,6Z)-6-prop-2-enoxyiminodecan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 134477191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).