(1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid

C26H32O2 — CID 46938443

IUPAC(1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
SMILESCC1=C[C@](C)(/C=C(C)/C=C/c2ccccc2)[C@](C)(C(=O)O)[C@H]2C(C)=C[C@@H](C)[C@H]12
InChIInChI=1S/C26H32O2/c1-17(12-13-21-10-8-7-9-11-21)15-25(5)16-20(4)22-18(2)14-19(3)23(22)26(25,6)24(27)28/h7-16,18,22-23H,1-6H3,(H,27,28)/b13-12+,17-15+/t18-,22-,23+,25+,26+/m1/s1
InChIKeyUSZQRGFOPCNWMR-UQCZAKNZSA-N
MW376.54 g/mol
LogP6.53
Rot. Bonds4

About (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid

(1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid (PubChem CID 46938443) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
PubChem CID46938443
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name(1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid
SMILESCC1=C[C@](C)(/C=C(C)/C=C/c2ccccc2)[C@](C)(C(=O)O)[C@H]2C(C)=C[C@@H](C)[C@H]12
InChIInChI=1S/C26H32O2/c1-17(12-13-21-10-8-7-9-11-21)15-25(5)16-20(4)22-18(2)14-19(3)23(22)26(25,6)24(27)28/h7-16,18,22-23H,1-6H3,(H,27,28)/b13-12+,17-15+/t18-,22-,23+,25+,26+/m1/s1
InChIKeyUSZQRGFOPCNWMR-UQCZAKNZSA-N
XLogP6.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
The IUPAC name of (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid (CID 46938443) is (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
The canonical SMILES for (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid is CC1=C[C@](C)(/C=C(C)/C=C/c2ccccc2)[C@](C)(C(=O)O)[C@H]2C(C)=C[C@@H](C)[C@H]12.
What is the InChIKey of (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
The InChIKey is USZQRGFOPCNWMR-UQCZAKNZSA-N. The full InChI is InChI=1S/C26H32O2/c1-17(12-13-21-10-8-7-9-11-21)15-25(5)16-20(4)22-18(2)14-19(3)23(22)26(25,6)24(27)28/h7-16,18,22-23H,1-6H3,(H,27,28)/b13-12+,17-15+/t18-,22-,23+,25+,26+/m1/s1.
What are the key properties of (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid?
(1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid has a molecular weight of 376.54 g/mol, XLogP of 6.53, 4 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)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 46938443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).