(1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid

C25H32O2 — CID 46938441

IUPAC(1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
SMILESCCC1=C[C@@H](C)[C@@H]2C(C)=C[C@@](/C=C/c3ccccc3)(CC)[C@](C)(C(=O)O)[C@@H]12
InChIInChI=1S/C25H32O2/c1-6-20-15-17(3)21-18(4)16-25(7-2,24(5,22(20)21)23(26)27)14-13-19-11-9-8-10-12-19/h8-17,21-22H,6-7H2,1-5H3,(H,26,27)/b14-13+/t17-,21-,22+,24+,25+/m1/s1
InChIKeyDGVIYEMUVWSVTP-OXAAXFJDSA-N
MW364.53 g/mol
LogP6.37
Rot. Bonds5

About (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid

(1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid (PubChem CID 46938441) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
PubChem CID46938441
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name(1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
SMILESCCC1=C[C@@H](C)[C@@H]2C(C)=C[C@@](/C=C/c3ccccc3)(CC)[C@](C)(C(=O)O)[C@@H]12
InChIInChI=1S/C25H32O2/c1-6-20-15-17(3)21-18(4)16-25(7-2,24(5,22(20)21)23(26)27)14-13-19-11-9-8-10-12-19/h8-17,21-22H,6-7H2,1-5H3,(H,26,27)/b14-13+/t17-,21-,22+,24+,25+/m1/s1
InChIKeyDGVIYEMUVWSVTP-OXAAXFJDSA-N
XLogP6.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
The IUPAC name of (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid (CID 46938441) is (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
The canonical SMILES for (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid is CCC1=C[C@@H](C)[C@@H]2C(C)=C[C@@](/C=C/c3ccccc3)(CC)[C@](C)(C(=O)O)[C@@H]12.
What is the InChIKey of (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
The InChIKey is DGVIYEMUVWSVTP-OXAAXFJDSA-N. The full InChI is InChI=1S/C25H32O2/c1-6-20-15-17(3)21-18(4)16-25(7-2,24(5,22(20)21)23(26)27)14-13-19-11-9-8-10-12-19/h8-17,21-22H,6-7H2,1-5H3,(H,26,27)/b14-13+/t17-,21-,22+,24+,25+/m1/s1.
What are the key properties of (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
(1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid has a molecular weight of 364.53 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,5S,7aS)-3,5-diethyl-1,4,7-trimethyl-5-[(E)-2-phenylethenyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 46938441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).