(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C20H30O3 — CID 154776181

IUPAC(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@]2(C)C(=O)O
InChIInChI=1S/C20H30O3/c1-6-13(2)7-9-15-14(3)8-10-16-19(15,4)12-11-17(21)20(16,5)18(22)23/h6-7,15-17,21H,1,3,8-12H2,2,4-5H3,(H,22,23)/b13-7+/t15-,16+,17+,19+,20+/m0/s1
InChIKeyMWGQHKPSIULECF-IPUOKCBWSA-N
MW318.46 g/mol
LogP4.34
Rot. Bonds4

About (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 154776181) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID154776181
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@]2(C)C(=O)O
InChIInChI=1S/C20H30O3/c1-6-13(2)7-9-15-14(3)8-10-16-19(15,4)12-11-17(21)20(16,5)18(22)23/h6-7,15-17,21H,1,3,8-12H2,2,4-5H3,(H,22,23)/b13-7+/t15-,16+,17+,19+,20+/m0/s1
InChIKeyMWGQHKPSIULECF-IPUOKCBWSA-N
XLogP4.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 154776181) is (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](O)[C@]2(C)C(=O)O.
What is the InChIKey of (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is MWGQHKPSIULECF-IPUOKCBWSA-N. The full InChI is InChI=1S/C20H30O3/c1-6-13(2)7-9-15-14(3)8-10-16-19(15,4)12-11-17(21)20(16,5)18(22)23/h6-7,15-17,21H,1,3,8-12H2,2,4-5H3,(H,22,23)/b13-7+/t15-,16+,17+,19+,20+/m0/s1.
What are the key properties of (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 154776181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).