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

C27H43NO2 — CID 10716686

IUPAC2-[(1R,3aS,4R,5S,7aR)-5-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESC=C(CC/C=C\C#N)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIInChI=1S/C27H43NO2/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/h6,8,19,21-25H,3,7,9-16,18H2,1-2,4-5H3,(H,29,30)/b8-6-/t21?,22-,23-,24-,25+,27-/m1/s1
InChIKeyLCEQNNMEJGUMMF-LQFZYYNBSA-N
MW413.65 g/mol
LogP7.40
Rot. Bonds11

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

2-[(1R,3aS,4R,5S,7aR)-5-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (PubChem CID 10716686) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is 2-[(1R,3aS,4R,5S,7aR)-5-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(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-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
PubChem CID10716686
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Name2-[(1R,3aS,4R,5S,7aR)-5-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
SMILESC=C(CC/C=C\C#N)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIInChI=1S/C27H43NO2/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/h6,8,19,21-25H,3,7,9-16,18H2,1-2,4-5H3,(H,29,30)/b8-6-/t21?,22-,23-,24-,25+,27-/m1/s1
InChIKeyLCEQNNMEJGUMMF-LQFZYYNBSA-N
XLogP7.40
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(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-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid (CID 10716686) is 2-[(1R,3aS,4R,5S,7aR)-5-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(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-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(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-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is C=C(CC/C=C\C#N)[C@H]1CC[C@]2(C)[C@@H](C(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-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
The InChIKey is LCEQNNMEJGUMMF-LQFZYYNBSA-N. The full InChI is InChI=1S/C27H43NO2/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/h6,8,19,21-25H,3,7,9-16,18H2,1-2,4-5H3,(H,29,30)/b8-6-/t21?,22-,23-,24-,25+,27-/m1/s1.
What are the key properties of 2-[(1R,3aS,4R,5S,7aR)-5-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid?
2-[(1R,3aS,4R,5S,7aR)-5-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid has a molecular weight of 413.65 g/mol, XLogP of 7.40, 11 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-[(5Z)-6-cyanohexa-1,5-dien-2-yl]-7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid is sourced from PubChem (CID 10716686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).