(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate

C17H22O5 — CID 131752003

IUPAC(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
SMILESCC(=O)OC1CC(C)(O)C2=CCC(C)=C2C2OC(=O)C(C)C12
InChIInChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3
InChIKeyZPTLTKQKVWFFNY-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.90
Rot. Bonds1

About (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate

(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate (PubChem CID 131752003) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate.

Molecular Properties

Compound Name(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
PubChem CID131752003
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
SMILESCC(=O)OC1CC(C)(O)C2=CCC(C)=C2C2OC(=O)C(C)C12
InChIInChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3
InChIKeyZPTLTKQKVWFFNY-UHFFFAOYSA-N
XLogP1.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate?
The IUPAC name of (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate (CID 131752003) is (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate.
What is the SMILES notation for (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate?
The canonical SMILES for (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate is CC(=O)OC1CC(C)(O)C2=CCC(C)=C2C2OC(=O)C(C)C12.
What is the InChIKey of (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate?
The InChIKey is ZPTLTKQKVWFFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3.
What are the key properties of (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate?
(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate has a molecular weight of 306.36 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate is sourced from PubChem (CID 131752003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).