(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

C15H20O4 — CID 56931570

IUPAC(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C15H20O4/c1-7-6-10-11(8(2)14(17)19-10)13(16)12-9(7)4-5-15(12,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10+,11-,12+,13+,15-/m1/s1
InChIKeyNYEKEFPURRCFLU-YZDFOLFKSA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds

About (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one (PubChem CID 56931570) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID56931570
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C15H20O4/c1-7-6-10-11(8(2)14(17)19-10)13(16)12-9(7)4-5-15(12,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10+,11-,12+,13+,15-/m1/s1
InChIKeyNYEKEFPURRCFLU-YZDFOLFKSA-N
XLogP1.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one (CID 56931570) is (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one is C=C1C(=O)O[C@H]2CC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12.
What is the InChIKey of (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The InChIKey is NYEKEFPURRCFLU-YZDFOLFKSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-6-10-11(8(2)14(17)19-10)13(16)12-9(7)4-5-15(12,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10+,11-,12+,13+,15-/m1/s1.
What are the key properties of (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
(3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 56931570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).