2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid

C21H32O3 — CID 139591256

IUPAC2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C(CC(=O)O)C(=O)CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)17-8-9-18-16(12-20(23)24)19(22)10-11-21(17,18)5/h6-7,13-15,17H,8-12H2,1-5H3,(H,23,24)/b7-6+/t14-,15+,17+,21+/m0/s1
InChIKeyISAZHEJNKGHHAA-GTBWGPCJSA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds6

About 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid

2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid (PubChem CID 139591256) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid
PubChem CID139591256
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C(CC(=O)O)C(=O)CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)17-8-9-18-16(12-20(23)24)19(22)10-11-21(17,18)5/h6-7,13-15,17H,8-12H2,1-5H3,(H,23,24)/b7-6+/t14-,15+,17+,21+/m0/s1
InChIKeyISAZHEJNKGHHAA-GTBWGPCJSA-N
XLogP5.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
The IUPAC name of 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid (CID 139591256) is 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C(CC(=O)O)C(=O)CC[C@@]21C.
What is the InChIKey of 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
The InChIKey is ISAZHEJNKGHHAA-GTBWGPCJSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)17-8-9-18-16(12-20(23)24)19(22)10-11-21(17,18)5/h6-7,13-15,17H,8-12H2,1-5H3,(H,23,24)/b7-6+/t14-,15+,17+,21+/m0/s1.
What are the key properties of 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid has a molecular weight of 332.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid is sourced from PubChem (CID 139591256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).