(2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid

C15H22O4 — CID 139585506

IUPAC(2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
SMILESC/C(C(=O)O)=C1/CC[C@]2(C)[C@@H]1CC=C(CO)C[C@@H]2O
InChIInChI=1S/C15H22O4/c1-9(14(18)19)11-5-6-15(2)12(11)4-3-10(8-16)7-13(15)17/h3,12-13,16-17H,4-8H2,1-2H3,(H,18,19)/b11-9+/t12-,13+,15-/m1/s1
InChIKeyJDBMOJWYGWGAIH-DZBCAUDPSA-N
MW266.34 g/mol
LogP1.88
Rot. Bonds2

About (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid

(2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid (PubChem CID 139585506) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
PubChem CID139585506
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid
SMILESC/C(C(=O)O)=C1/CC[C@]2(C)[C@@H]1CC=C(CO)C[C@@H]2O
InChIInChI=1S/C15H22O4/c1-9(14(18)19)11-5-6-15(2)12(11)4-3-10(8-16)7-13(15)17/h3,12-13,16-17H,4-8H2,1-2H3,(H,18,19)/b11-9+/t12-,13+,15-/m1/s1
InChIKeyJDBMOJWYGWGAIH-DZBCAUDPSA-N
XLogP1.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
The IUPAC name of (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid (CID 139585506) is (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
The canonical SMILES for (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid is C/C(C(=O)O)=C1/CC[C@]2(C)[C@@H]1CC=C(CO)C[C@@H]2O.
What is the InChIKey of (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
The InChIKey is JDBMOJWYGWGAIH-DZBCAUDPSA-N. The full InChI is InChI=1S/C15H22O4/c1-9(14(18)19)11-5-6-15(2)12(11)4-3-10(8-16)7-13(15)17/h3,12-13,16-17H,4-8H2,1-2H3,(H,18,19)/b11-9+/t12-,13+,15-/m1/s1.
What are the key properties of (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid?
(2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3aR,4S,8aR)-4-hydroxy-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoic acid is sourced from PubChem (CID 139585506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).