(2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid

C30H44O4 — CID 42642427

IUPAC(2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
SMILESCC(C)=CCC[C@@H](C)[C@H]1C=C[C@@]2(C(=O)O)[C@H](CC(C)=C[C@@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C30H44O4/c1-19(2)7-6-8-21(4)25-13-14-30(29(33)34)26(15-20(3)16-27(30)18-25)17-22(5)23-9-11-24(12-10-23)28(31)32/h7,13-15,17,21,23-27H,6,8-12,16,18H2,1-5H3,(H,31,32)(H,33,34)/b22-17+/t21-,23?,24?,25+,26-,27-,30+/m1/s1
InChIKeyOTBMTWUPWVANPM-PHEJYOGTSA-N
MW468.68 g/mol
LogP7.44
Rot. Bonds8

About (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid

(2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid (PubChem CID 42642427) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
PubChem CID42642427
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
SMILESCC(C)=CCC[C@@H](C)[C@H]1C=C[C@@]2(C(=O)O)[C@H](CC(C)=C[C@@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C30H44O4/c1-19(2)7-6-8-21(4)25-13-14-30(29(33)34)26(15-20(3)16-27(30)18-25)17-22(5)23-9-11-24(12-10-23)28(31)32/h7,13-15,17,21,23-27H,6,8-12,16,18H2,1-5H3,(H,31,32)(H,33,34)/b22-17+/t21-,23?,24?,25+,26-,27-,30+/m1/s1
InChIKeyOTBMTWUPWVANPM-PHEJYOGTSA-N
XLogP7.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.44
H-Bond Donors ≤ 52
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 (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
The IUPAC name of (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid (CID 42642427) is (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid.
What is the SMILES notation for (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
The canonical SMILES for (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid is CC(C)=CCC[C@@H](C)[C@H]1C=C[C@@]2(C(=O)O)[C@H](CC(C)=C[C@@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1.
What is the InChIKey of (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
The InChIKey is OTBMTWUPWVANPM-PHEJYOGTSA-N. The full InChI is InChI=1S/C30H44O4/c1-19(2)7-6-8-21(4)25-13-14-30(29(33)34)26(15-20(3)16-27(30)18-25)17-22(5)23-9-11-24(12-10-23)28(31)32/h7,13-15,17,21,23-27H,6,8-12,16,18H2,1-5H3,(H,31,32)(H,33,34)/b22-17+/t21-,23?,24?,25+,26-,27-,30+/m1/s1.
What are the key properties of (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid?
(2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid has a molecular weight of 468.68 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid is sourced from PubChem (CID 42642427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).