(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one

C15H22O4 — CID 146116106

IUPAC(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
SMILESC[C@@H]1CC2OC(=O)C(CO)=C2C[C@]2(C)C(O)CCC12
InChIInChI=1S/C15H22O4/c1-8-5-12-9(10(7-16)14(18)19-12)6-15(2)11(8)3-4-13(15)17/h8,11-13,16-17H,3-7H2,1-2H3/t8-,11?,12?,13?,15+/m1/s1
InChIKeyXEDTXJXOTVAIBB-DQXQNDBOSA-N
MW266.34 g/mol
LogP1.41
Rot. Bonds1

About (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one

(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one (PubChem CID 146116106) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
PubChem CID146116106
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
SMILESC[C@@H]1CC2OC(=O)C(CO)=C2C[C@]2(C)C(O)CCC12
InChIInChI=1S/C15H22O4/c1-8-5-12-9(10(7-16)14(18)19-12)6-15(2)11(8)3-4-13(15)17/h8,11-13,16-17H,3-7H2,1-2H3/t8-,11?,12?,13?,15+/m1/s1
InChIKeyXEDTXJXOTVAIBB-DQXQNDBOSA-N
XLogP1.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one (CID 146116106) is (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one is C[C@@H]1CC2OC(=O)C(CO)=C2C[C@]2(C)C(O)CCC12.
What is the InChIKey of (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
The InChIKey is XEDTXJXOTVAIBB-DQXQNDBOSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-5-12-9(10(7-16)14(18)19-12)6-15(2)11(8)3-4-13(15)17/h8,11-13,16-17H,3-7H2,1-2H3/t8-,11?,12?,13?,15+/m1/s1.
What are the key properties of (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 146116106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).