2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid

C15H20O3 — CID 25212131

IUPAC2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11-,12-/m1/s1
InChIKeyZFHSKBJBODQVBX-GGZOMVNGSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds2

About 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid

2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid (PubChem CID 25212131) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
PubChem CID25212131
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(C)=C2C1
InChIInChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11-,12-/m1/s1
InChIKeyZFHSKBJBODQVBX-GGZOMVNGSA-N
XLogP2.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

(4-methylphenyl) 2-[(5S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
CID 45256473
(5R,8S,8aS)-5-[3-(1,3-dihydroisoindol-2-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 169409558
methyl (2S)-2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]propanoate
CID 25130756
(5R,8S,8aS)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 169409673
ethyl 2-[2-[(5S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoylamino]acetate
CID 25131412
2-[(5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
CID 95790069
(5R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 11160719
(5R,8S,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4,6,7,8,8a-hexahydroazulen-2-one
CID 163108945
(8aS)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 129317299
(5S,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene
CID 15834756
(1S,3aE,8R,9aS)-1,4-dimethyl-8-prop-1-en-2-yl-1,2,3,6,7,8,9,9a-octahydrocyclopenta[8]annulen-5-one
CID 162825637
(3aR,5S,5aR,9aR)-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 11357095

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid (CID 25212131) is 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(C)=C2C1.
What is the InChIKey of 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
The InChIKey is ZFHSKBJBODQVBX-GGZOMVNGSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11-,12-/m1/s1.
What are the key properties of 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid?
2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,8R,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid is sourced from PubChem (CID 25212131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).