ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate

C15H22O3 — CID 11184274

IUPACethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CCC[C@@H]2CCC[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-3-18-15(17)10(2)12-8-4-6-11-7-5-9-13(11)14(12)16/h11-13H,2-9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyACQLBKRAVCNVBV-FRRDWIJNSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate

ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate (PubChem CID 11184274) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
PubChem CID11184274
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CCC[C@@H]2CCC[C@H]2C1=O
InChIInChI=1S/C15H22O3/c1-3-18-15(17)10(2)12-8-4-6-11-7-5-9-13(11)14(12)16/h11-13H,2-9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyACQLBKRAVCNVBV-FRRDWIJNSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate with MolForge

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Related Compounds

(-)-Dehydrocostus lactone
CID 73174
Graveolide
CID 11043090
2,3-Dihydroaromaticin
CID 44398509
(3aR,4aS,7aS,8S,9aR)-Decahydro-4a,8-dimethyl-3-methyleneazuleno(6,5-b)furan-2,5-dione
CID 167852
(3aS,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44559586
3,6,9-Trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one
CID 4426320
Damsine
CID 457960
Damsin
CID 14631
3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
CID 73834415
Dehydrozaluzanin C
CID 10538257
Azuleno[6,5-b]furan-2,5-dione, decahydro-4a,8-dimethyl-3-methylene-, [3aR-(3aalpha,4abeta,7aalpha,8beta,9aalpha)]-
CID 619106
(3aS,6R,8aS)-6-methyl-3-methylidene-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]furan-2-one
CID 10773717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate (CID 11184274) is ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CCC[C@@H]2CCC[C@H]2C1=O.
What is the InChIKey of ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
The InChIKey is ACQLBKRAVCNVBV-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-18-15(17)10(2)12-8-4-6-11-7-5-9-13(11)14(12)16/h11-13H,2-9H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate?
ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5S,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-5-yl]prop-2-enoate is sourced from PubChem (CID 11184274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).