(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid

C15H22O4 — CID 146672912

IUPAC(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
SMILESCC1=CC[C@@H]2/C(=C(\C)C(=O)O)C[C@@H](O)[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(9(2)14(18)19)7-13(17)15(11,3)12(16)6-8/h4,11-13,16-17H,5-7H2,1-3H3,(H,18,19)/b10-9+/t11-,12+,13-,15-/m1/s1
InChIKeySFKVYZKKPMSRCR-JBOWGTNDSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds1

About (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid

(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid (PubChem CID 146672912) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
PubChem CID146672912
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
SMILESCC1=CC[C@@H]2/C(=C(\C)C(=O)O)C[C@@H](O)[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O4/c1-8-4-5-11-10(9(2)14(18)19)7-13(17)15(11,3)12(16)6-8/h4,11-13,16-17H,5-7H2,1-3H3,(H,18,19)/b10-9+/t11-,12+,13-,15-/m1/s1
InChIKeySFKVYZKKPMSRCR-JBOWGTNDSA-N
XLogP1.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
The IUPAC name of (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid (CID 146672912) is (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
The canonical SMILES for (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid is CC1=CC[C@@H]2/C(=C(\C)C(=O)O)C[C@@H](O)[C@@]2(C)[C@@H](O)C1.
What is the InChIKey of (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
The InChIKey is SFKVYZKKPMSRCR-JBOWGTNDSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-5-11-10(9(2)14(18)19)7-13(17)15(11,3)12(16)6-8/h4,11-13,16-17H,5-7H2,1-3H3,(H,18,19)/b10-9+/t11-,12+,13-,15-/m1/s1.
What are the key properties of (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid is sourced from PubChem (CID 146672912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).