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

C15H21O4- — CID 146672911

IUPAC(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
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)/p-1/b10-9+/t11-,12+,13-,15-/m1/s1
InChIKeySFKVYZKKPMSRCR-JBOWGTNDSA-M
MW265.33 g/mol
LogP0.54
Rot. Bonds1

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

(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate (PubChem CID 146672911) has the molecular formula C15H21O4- and a molecular weight of 265.33 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]propanoate.

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]propanoate
PubChem CID146672911
Molecular FormulaC15H21O4-
Molecular Weight265.33 g/mol
Exact Mass265.14
IUPAC Name(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
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)/p-1/b10-9+/t11-,12+,13-,15-/m1/s1
InChIKeySFKVYZKKPMSRCR-JBOWGTNDSA-M
XLogP0.54
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
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]propanoate (CID 146672911) is (2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate.
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]propanoate?
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]propanoate 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]propanoate?
The InChIKey is SFKVYZKKPMSRCR-JBOWGTNDSA-M. 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)/p-1/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]propanoate?
(2E)-2-[(3R,3aR,4S,8aR)-3,4-dihydroxy-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate has a molecular weight of 265.33 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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]propanoate is sourced from PubChem (CID 146672911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).