[(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate

C21H26O6 — CID 101285201

IUPAC[(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@H](C)O3)[C@@H]21
InChIInChI=1S/C21H26O6/c1-10-5-6-14-11(2)7-15(25-19(23)12(3)9-22)17-18(16(10)14)26-20(24)21(17)8-13(4)27-21/h13-18,22H,1-3,5-9H2,4H3/t13-,14+,15+,16+,17-,18-,21+/m1/s1
InChIKeyCARWXVQCHUGFKF-YCNBMKSMSA-N
MW374.43 g/mol
LogP2.08
Rot. Bonds3

About [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate

[(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 101285201) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID101285201
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@H](C)O3)[C@@H]21
InChIInChI=1S/C21H26O6/c1-10-5-6-14-11(2)7-15(25-19(23)12(3)9-22)17-18(16(10)14)26-20(24)21(17)8-13(4)27-21/h13-18,22H,1-3,5-9H2,4H3/t13-,14+,15+,16+,17-,18-,21+/m1/s1
InChIKeyCARWXVQCHUGFKF-YCNBMKSMSA-N
XLogP2.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate 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

Cynaropicrin
CID 119093
(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 184984
7alpha-Hydroxydehydrocostus lactone
CID 442258
Saupirin
CID 181128
[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate
CID 14466529
Aguerin B
CID 155102
Solstitialin deriv 4704
CID 434576
[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate
CID 24862586
(3aS,6R,6aR,9R,9aS,9bS)-9-hydroxy-6-methoxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 71450600
Desacylcynaropicrin
CID 13943205
Janerin
CID 14021480
6a,7-Dihydroxy-6,9a-dimethyl-3-methylenedecahydroazuleno[4,5-b]furan-2,9-dione
CID 494553

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate (CID 101285201) is [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@H](C)O3)[C@@H]21.
What is the InChIKey of [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is CARWXVQCHUGFKF-YCNBMKSMSA-N. The full InChI is InChI=1S/C21H26O6/c1-10-5-6-14-11(2)7-15(25-19(23)12(3)9-22)17-18(16(10)14)26-20(24)21(17)8-13(4)27-21/h13-18,22H,1-3,5-9H2,4H3/t13-,14+,15+,16+,17-,18-,21+/m1/s1.
What are the key properties of [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
[(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 374.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,4'R,6aR,9aR,9bR)-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 101285201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).