3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

C15H20O5 — CID 5260103

IUPAC3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1CCC2C(OC(=O)C2(O)CO)C2C(C)C(=O)CC12
InChIInChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3
InChIKeyXJUFXNXZZRHROZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.44
Rot. Bonds1

About 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 5260103) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID5260103
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1CCC2C(OC(=O)C2(O)CO)C2C(C)C(=O)CC12
InChIInChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3
InChIKeyXJUFXNXZZRHROZ-UHFFFAOYSA-N
XLogP0.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione with MolForge

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Related Compounds

Cynaratriol
CID 14138149
Isoamberboin
CID 14589063
8-Deoxy-11-hydroxy-13-chlorogrosheimin
CID 131753015
Solstitialin deriv 4704
CID 434576
Solstitialin A 13-acetate
CID 100716
Lappalone
CID 10979139
Solstitialin
CID 100715
(3S,3aR,4S,6aR,9aS,9bR)-4-hydroxy-3-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 53328018
(3R,3aR,6aR,9aR,9bR)-Decahydro-3-hydroxy-3-(hydroxymethyl)-6,9-bis(methylene)azuleno[4,5-b]furan-2(3H)-one
CID 10825507
Solstitialin deriv 4700
CID 336809
Azuleno(4,5-b)furan-2(3H)-one, decahydro-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylene-, (3R-(3alpha,3aalpha,6aalpha,8beta,9alpha,9aalpha,9bbeta))-
CID 155577
(3R,3Ar,6aR,8S,9S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
CID 12149911

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of 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 5260103) is 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is C=C1CCC2C(OC(=O)C2(O)CO)C2C(C)C(=O)CC12.
What is the InChIKey of 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is XJUFXNXZZRHROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3.
What are the key properties of 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 280.32 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 5260103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).