(5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one

C15H22O5 — CID 46933996

IUPAC(5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC[C@H]1CC2=C(COC2=O)C[C@@H]2[C@@H](O)[C@](C)(CO)C[C@@]21O
InChIInChI=1S/C15H22O5/c1-8-3-10-9(5-20-13(10)18)4-11-12(17)14(2,7-16)6-15(8,11)19/h8,11-12,16-17,19H,3-7H2,1-2H3/t8-,11+,12+,14-,15-/m0/s1
InChIKeyCQMXFVJAWAOELQ-KDPPZMAJSA-N
MW282.34 g/mol
LogP0.38
Rot. Bonds1

About (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one

(5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (PubChem CID 46933996) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one.

Molecular Properties

Compound Name(5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID46933996
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC[C@H]1CC2=C(COC2=O)C[C@@H]2[C@@H](O)[C@](C)(CO)C[C@@]21O
InChIInChI=1S/C15H22O5/c1-8-3-10-9(5-20-13(10)18)4-11-12(17)14(2,7-16)6-15(8,11)19/h8,11-12,16-17,19H,3-7H2,1-2H3/t8-,11+,12+,14-,15-/m0/s1
InChIKeyCQMXFVJAWAOELQ-KDPPZMAJSA-N
XLogP0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The IUPAC name of (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (CID 46933996) is (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one.
What is the SMILES notation for (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The canonical SMILES for (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one is C[C@H]1CC2=C(COC2=O)C[C@@H]2[C@@H](O)[C@](C)(CO)C[C@@]21O.
What is the InChIKey of (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The InChIKey is CQMXFVJAWAOELQ-KDPPZMAJSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-3-10-9(5-20-13(10)18)4-11-12(17)14(2,7-16)6-15(8,11)19/h8,11-12,16-17,19H,3-7H2,1-2H3/t8-,11+,12+,14-,15-/m0/s1.
What are the key properties of (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one?
(5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one has a molecular weight of 282.34 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one is sourced from PubChem (CID 46933996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).