3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one

C16H24O5 — CID 138989886

IUPAC3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
SMILESCOC1(C)CC2=C(C(=O)OC2O)C(O)C2CC(C)(C)CC21
InChIInChI=1S/C16H24O5/c1-15(2)5-8-10(7-15)16(3,20-4)6-9-11(12(8)17)14(19)21-13(9)18/h8,10,12-13,17-18H,5-7H2,1-4H3
InChIKeyDZDZPCAVKKULFI-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.38
Rot. Bonds1

About 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one

3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one (PubChem CID 138989886) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one.

Molecular Properties

Compound Name3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
PubChem CID138989886
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
SMILESCOC1(C)CC2=C(C(=O)OC2O)C(O)C2CC(C)(C)CC21
InChIInChI=1S/C16H24O5/c1-15(2)5-8-10(7-15)16(3,20-4)6-9-11(12(8)17)14(19)21-13(9)18/h8,10,12-13,17-18H,5-7H2,1-4H3
InChIKeyDZDZPCAVKKULFI-UHFFFAOYSA-N
XLogP1.38
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
The IUPAC name of 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one (CID 138989886) is 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one.
What is the SMILES notation for 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
The canonical SMILES for 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one is COC1(C)CC2=C(C(=O)OC2O)C(O)C2CC(C)(C)CC21.
What is the InChIKey of 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
The InChIKey is DZDZPCAVKKULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-15(2)5-8-10(7-15)16(3,20-4)6-9-11(12(8)17)14(19)21-13(9)18/h8,10,12-13,17-18H,5-7H2,1-4H3.
What are the key properties of 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one has a molecular weight of 296.36 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one is sourced from PubChem (CID 138989886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).