methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate

C14H18O4 — CID 150722466

IUPACmethyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate
SMILESCOC(=O)C1C(=O)OC2C3=C(CCCCC3)CC21
InChIInChI=1S/C14H18O4/c1-17-13(15)11-10-7-8-5-3-2-4-6-9(8)12(10)18-14(11)16/h10-12H,2-7H2,1H3
InChIKeyJQDLQULRTALCIF-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.98
Rot. Bonds1

About methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate

methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate (PubChem CID 150722466) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate
PubChem CID150722466
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate
SMILESCOC(=O)C1C(=O)OC2C3=C(CCCCC3)CC21
InChIInChI=1S/C14H18O4/c1-17-13(15)11-10-7-8-5-3-2-4-6-9(8)12(10)18-14(11)16/h10-12H,2-7H2,1H3
InChIKeyJQDLQULRTALCIF-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione
CID 25180953
(3R,3aS,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44568253
(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961
(1S,8R,9R,12S,13R)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
CID 11806209
[(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
CID 14563847
methyl (3aS,9bR)-2-oxo-3,4,5,6,7,8,9,9b-octahydroazuleno[1,2-b]furan-3a-carboxylate
CID 89472199
Methyl 11-oxa-10-oxobicyclo[6.3.0]undec-2-ene-9-carboxylate
CID 15442823
4-Methyl-5-[4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione
CID 74400476
(3R,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163022246
(3S,3aS,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163022247
Dihydroxanthin
CID 536922
ethyl (3S,3aS,6S,8aS)-3,6-dimethyl-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-3-carboxylate
CID 10610816

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate?
The IUPAC name of methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate (CID 150722466) is methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate?
The canonical SMILES for methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate is COC(=O)C1C(=O)OC2C3=C(CCCCC3)CC21.
What is the InChIKey of methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate?
The InChIKey is JQDLQULRTALCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-13(15)11-10-7-8-5-3-2-4-6-9(8)12(10)18-14(11)16/h10-12H,2-7H2,1H3.
What are the key properties of methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate?
methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[1,2-b]furan-3-carboxylate is sourced from PubChem (CID 150722466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).