2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid

C15H20O4 — CID 118711728

IUPAC2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)[C@]2(O)C1
InChIInChI=1S/C15H20O4/c1-8-4-5-11(10(3)14(17)18)7-15(19)9(2)6-12(16)13(8)15/h6,8,11,13,19H,3-5,7H2,1-2H3,(H,17,18)/t8-,11+,13-,15+/m0/s1
InChIKeyRCSZMJVNECFRFC-XHFWKOTNSA-N
MW264.32 g/mol
LogP1.94
Rot. Bonds2

About 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid

2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid (PubChem CID 118711728) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid
PubChem CID118711728
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)[C@]2(O)C1
InChIInChI=1S/C15H20O4/c1-8-4-5-11(10(3)14(17)18)7-15(19)9(2)6-12(16)13(8)15/h6,8,11,13,19H,3-5,7H2,1-2H3,(H,17,18)/t8-,11+,13-,15+/m0/s1
InChIKeyRCSZMJVNECFRFC-XHFWKOTNSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid (CID 118711728) is 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)[C@]2(O)C1.
What is the InChIKey of 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid?
The InChIKey is RCSZMJVNECFRFC-XHFWKOTNSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-11(10(3)14(17)18)7-15(19)9(2)6-12(16)13(8)15/h6,8,11,13,19H,3-5,7H2,1-2H3,(H,17,18)/t8-,11+,13-,15+/m0/s1.
What are the key properties of 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid?
2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,5R,8S,8aR)-3a-hydroxy-3,8-dimethyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]prop-2-enoic acid is sourced from PubChem (CID 118711728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).