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

C15H22O4 — CID 156580422

IUPAC(5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC[C@H]1C=C2C(=O)OC[C@@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@]12O
InChIInChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3/t8-,10-,11-,12+,15-/m0/s1
InChIKeyVQGAZALZDFKYPA-LBSLZEFRSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds

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

(5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one (PubChem CID 156580422) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one.

Molecular Properties

Compound Name(5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one
PubChem CID156580422
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one
SMILESC[C@H]1C=C2C(=O)OC[C@@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@]12O
InChIInChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3/t8-,10-,11-,12+,15-/m0/s1
InChIKeyVQGAZALZDFKYPA-LBSLZEFRSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-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,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The IUPAC name of (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one (CID 156580422) is (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one.
What is the SMILES notation for (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The canonical SMILES for (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one is C[C@H]1C=C2C(=O)OC[C@@H]2[C@@H](O)[C@@H]2CC(C)(C)C[C@]12O.
What is the InChIKey of (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one?
The InChIKey is VQGAZALZDFKYPA-LBSLZEFRSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3/t8-,10-,11-,12+,15-/m0/s1.
What are the key properties of (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one?
(5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aS,9R,9aR)-5a,9-dihydroxy-5,7,7-trimethyl-5,6,8,8a,9,9a-hexahydro-1H-azuleno[5,6-c]furan-3-one is sourced from PubChem (CID 156580422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).