9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione

C15H22O4 — CID 163088026

IUPAC9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
SMILESCC1CCC2C(C)C(=O)OC2C2(CO)C(=O)CCC12
InChIInChI=1S/C15H22O4/c1-8-3-4-10-9(2)14(18)19-13(10)15(7-16)11(8)5-6-12(15)17/h8-11,13,16H,3-7H2,1-2H3
InChIKeyKNJYLYKAKZTERB-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds1

About 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione

9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione (PubChem CID 163088026) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
PubChem CID163088026
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
SMILESCC1CCC2C(C)C(=O)OC2C2(CO)C(=O)CCC12
InChIInChI=1S/C15H22O4/c1-8-3-4-10-9(2)14(18)19-13(10)15(7-16)11(8)5-6-12(15)17/h8-11,13,16H,3-7H2,1-2H3
InChIKeyKNJYLYKAKZTERB-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione with MolForge

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Related Compounds

(3S,3aR,6S,7R,7aS)-1'-(hydroxymethyl)-3,6-dimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
CID 139585021
(1R,5R,6R)-1-(hydroxymethyl)-6-[(2S,3S)-3-methyloxiran-2-yl]bicyclo[3.1.0]hexan-2-one
CID 10035259
1-(hydroxymethyl)-6-(3-methyloxiran-2-yl)bicyclo[3.1.0]hexan-2-one
CID 85099685
(1R,4S,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 101242877
(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846363
(3S,3aS,6S,6aR,9aR,9bR)-3,6,9a-trimethyl-9-trimethylsilyloxy-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10663648
(3S,3aS,6S,6aS,9aR,9bR)-3,6,9a-trimethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 10658193
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454
4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid
CID 162999465
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 45043667

Frequently Asked Questions

What is the IUPAC name of 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione (CID 163088026) is 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione is CC1CCC2C(C)C(=O)OC2C2(CO)C(=O)CCC12.
What is the InChIKey of 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is KNJYLYKAKZTERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-3-4-10-9(2)14(18)19-13(10)15(7-16)11(8)5-6-12(15)17/h8-11,13,16H,3-7H2,1-2H3.
What are the key properties of 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione?
9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 266.34 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 163088026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).