[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate

C17H22O6 — CID 15127110

IUPAC[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(CO)OC(C)=O)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C17H22O6/c1-8-4-5-12-15(14-9(2)13(20)6-11(8)14)22-16(21)17(12,7-18)23-10(3)19/h9,11-12,14-15,18H,1,4-7H2,2-3H3/t9-,11+,12-,14+,15+,17+/m1/s1
InChIKeyYMJVBIHHYVIDTP-OBMCMEANSA-N
MW322.36 g/mol
LogP1.01
Rot. Bonds2

About [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate

[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate (PubChem CID 15127110) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate
PubChem CID15127110
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(CO)OC(C)=O)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C17H22O6/c1-8-4-5-12-15(14-9(2)13(20)6-11(8)14)22-16(21)17(12,7-18)23-10(3)19/h9,11-12,14-15,18H,1,4-7H2,2-3H3/t9-,11+,12-,14+,15+,17+/m1/s1
InChIKeyYMJVBIHHYVIDTP-OBMCMEANSA-N
XLogP1.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate 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

(3R,3aR,6aR,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 101007374
(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10979139
(3aR,9R,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 5317846
(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162906184
[(4R,6aR,9S,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 44510968
(3S,3aR,6aR,8R,9aR,9bR)-8-hydroxy-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxirane]-2-one
CID 100913931
(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 14285660
[(3S,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 102504469
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidene-3-phenylselanyl-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10596361
(1R,2S,5S,6S,10R,14R)-5,14-dimethyl-9-methylidene-3,13-dioxatricyclo[8.4.0.02,6]tetradecane-4,12-dione
CID 101356936

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate?
The IUPAC name of [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate (CID 15127110) is [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate.
What is the SMILES notation for [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate?
The canonical SMILES for [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate is C=C1CC[C@@H]2[C@H](OC(=O)[C@@]2(CO)OC(C)=O)[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate?
The InChIKey is YMJVBIHHYVIDTP-OBMCMEANSA-N. The full InChI is InChI=1S/C17H22O6/c1-8-4-5-12-15(14-9(2)13(20)6-11(8)14)22-16(21)17(12,7-18)23-10(3)19/h9,11-12,14-15,18H,1,4-7H2,2-3H3/t9-,11+,12-,14+,15+,17+/m1/s1.
What are the key properties of [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate?
[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate is sourced from PubChem (CID 15127110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).