2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

C27H45NO2 — CID 10621802

IUPAC2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESC=C(CCCCC#N)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIInChI=1S/C27H45NO2/c1-19(2)10-9-12-21(4)24-13-14-25-23(18-26(29)30)22(15-16-27(24,25)5)20(3)11-7-6-8-17-28/h19,21-25H,3,6-16,18H2,1-2,4-5H3,(H,29,30)/t21-,22-,23-,24-,25+,27-/m1/s1
InChIKeyZJQXNLOWFDLQBG-NBMRGHAKSA-N
MW415.66 g/mol
LogP7.62
Rot. Bonds12

About 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid

2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (PubChem CID 10621802) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
PubChem CID10621802
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC Name2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESC=C(CCCCC#N)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIInChI=1S/C27H45NO2/c1-19(2)10-9-12-21(4)24-13-14-25-23(18-26(29)30)22(15-16-27(24,25)5)20(3)11-7-6-8-17-28/h19,21-25H,3,6-16,18H2,1-2,4-5H3,(H,29,30)/t21-,22-,23-,24-,25+,27-/m1/s1
InChIKeyZJQXNLOWFDLQBG-NBMRGHAKSA-N
XLogP7.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The IUPAC name of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (CID 10621802) is 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is C=C(CCCCC#N)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The InChIKey is ZJQXNLOWFDLQBG-NBMRGHAKSA-N. The full InChI is InChI=1S/C27H45NO2/c1-19(2)10-9-12-21(4)24-13-14-25-23(18-26(29)30)22(15-16-27(24,25)5)20(3)11-7-6-8-17-28/h19,21-25H,3,6-16,18H2,1-2,4-5H3,(H,29,30)/t21-,22-,23-,24-,25+,27-/m1/s1.
What are the key properties of 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid has a molecular weight of 415.66 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,4R,5S,7aR)-5-(6-cyanohex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is sourced from PubChem (CID 10621802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).