[(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate

C35H46N2O6 — CID 98152957

IUPAC[(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate
SMILESC=C1CC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C
InChIInChI=1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)32-15-16-33-26(8-7-17-35(32,33)6)12-13-27-20-31(14-11-24(27)4)43-34(38)28-18-29(36(39)40)21-30(19-28)37(41)42/h9-10,12-13,18-19,21-23,25,31-33H,4,7-8,11,14-17,20H2,1-3,5-6H3/b10-9+,26-12+,27-13-/t23-,25-,31-,32+,33+,35-/m1/s1
InChIKeyLECFLFJCNVVCCI-HMACVTDQSA-N
MW590.76 g/mol
LogP9.32
Rot. Bonds9

About [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate

[(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate (PubChem CID 98152957) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate
PubChem CID98152957
Molecular FormulaC35H46N2O6
Molecular Weight590.76 g/mol
Exact Mass590.34
IUPAC Name[(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate
SMILESC=C1CC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C
InChIInChI=1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)32-15-16-33-26(8-7-17-35(32,33)6)12-13-27-20-31(14-11-24(27)4)43-34(38)28-18-29(36(39)40)21-30(19-28)37(41)42/h9-10,12-13,18-19,21-23,25,31-33H,4,7-8,11,14-17,20H2,1-3,5-6H3/b10-9+,26-12+,27-13-/t23-,25-,31-,32+,33+,35-/m1/s1
InChIKeyLECFLFJCNVVCCI-HMACVTDQSA-N
XLogP9.32
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[(1S)-3-[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-methylidenecyclohexyl] 3,5-dinitrobenzoate
CID 126963805
[(1R)-3-[2-[(1R,3aR,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-methylidenecyclohexyl] 3-(dihydroxyamino)-5-(dioxidoamino)benzoate
CID 163154751
[(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
(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
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-[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,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
(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
(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
[(3E)-3-[(2Z)-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-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 166639121
[(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate
CID 54152968

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate (CID 98152957) is [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate is C=C1CC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)/C=C/[C@@H](C)C(C)C.
What is the InChIKey of [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is LECFLFJCNVVCCI-HMACVTDQSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-22(2)23(3)9-10-25(5)32-15-16-33-26(8-7-17-35(32,33)6)12-13-27-20-31(14-11-24(27)4)43-34(38)28-18-29(36(39)40)21-30(19-28)37(41)42/h9-10,12-13,18-19,21-23,25,31-33H,4,7-8,11,14-17,20H2,1-3,5-6H3/b10-9+,26-12+,27-13-/t23-,25-,31-,32+,33+,35-/m1/s1.
What are the key properties of [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate?
[(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 590.76 g/mol, XLogP of 9.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z)-3-[(2E)-2-[(1S,3aS,7aR)-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-methylidenecyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 98152957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).