(2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate

C15H21O3- — CID 146672908

IUPAC(2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
SMILESCC1=CC[C@@H]2/C(=C(\C)C(=O)[O-])CC[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-9-4-5-12-11(10(2)14(17)18)6-7-15(12,3)13(16)8-9/h4,12-13,16H,5-8H2,1-3H3,(H,17,18)/p-1/b11-10+/t12-,13+,15-/m1/s1
InChIKeyUBTZCHHLMCBTIV-WDHFGGHWSA-M
MW249.33 g/mol
LogP1.57
Rot. Bonds1

About (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate

(2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate (PubChem CID 146672908) has the molecular formula C15H21O3- and a molecular weight of 249.33 g/mol. Its IUPAC name is (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate.

Molecular Properties

Compound Name(2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
PubChem CID146672908
Molecular FormulaC15H21O3-
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
SMILESCC1=CC[C@@H]2/C(=C(\C)C(=O)[O-])CC[C@@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H22O3/c1-9-4-5-12-11(10(2)14(17)18)6-7-15(12,3)13(16)8-9/h4,12-13,16H,5-8H2,1-3H3,(H,17,18)/p-1/b11-10+/t12-,13+,15-/m1/s1
InChIKeyUBTZCHHLMCBTIV-WDHFGGHWSA-M
XLogP1.57
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
The IUPAC name of (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate (CID 146672908) is (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate.
What is the SMILES notation for (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
The canonical SMILES for (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate is CC1=CC[C@@H]2/C(=C(\C)C(=O)[O-])CC[C@@]2(C)[C@@H](O)C1.
What is the InChIKey of (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
The InChIKey is UBTZCHHLMCBTIV-WDHFGGHWSA-M. The full InChI is InChI=1S/C15H22O3/c1-9-4-5-12-11(10(2)14(17)18)6-7-15(12,3)13(16)8-9/h4,12-13,16H,5-8H2,1-3H3,(H,17,18)/p-1/b11-10+/t12-,13+,15-/m1/s1.
What are the key properties of (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
(2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate has a molecular weight of 249.33 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3aR,4S,8aR)-4-hydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate is sourced from PubChem (CID 146672908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).