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

C15H22O3 — CID 170989580

IUPAC(6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILESC[C@@H]1CCC2=C(COC2=O)[C@H]2C[C@@](C)(CO)C[C@H]12
InChIInChI=1S/C15H22O3/c1-9-3-4-10-13(7-18-14(10)17)12-6-15(2,8-16)5-11(9)12/h9,11-12,16H,3-8H2,1-2H3/t9-,11-,12+,15+/m1/s1
InChIKeyGYDWHCXWDFLVOE-NYMYIZQJSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds1

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

(6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (PubChem CID 170989580) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one.

Molecular Properties

Compound Name(6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
PubChem CID170989580
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILESC[C@@H]1CCC2=C(COC2=O)[C@H]2C[C@@](C)(CO)C[C@H]12
InChIInChI=1S/C15H22O3/c1-9-3-4-10-13(7-18-14(10)17)12-6-15(2,8-16)5-11(9)12/h9,11-12,16H,3-8H2,1-2H3/t9-,11-,12+,15+/m1/s1
InChIKeyGYDWHCXWDFLVOE-NYMYIZQJSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The IUPAC name of (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one (CID 170989580) is (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one.
What is the SMILES notation for (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The canonical SMILES for (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one is C[C@@H]1CCC2=C(COC2=O)[C@H]2C[C@@](C)(CO)C[C@H]12.
What is the InChIKey of (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
The InChIKey is GYDWHCXWDFLVOE-NYMYIZQJSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-3-4-10-13(7-18-14(10)17)12-6-15(2,8-16)5-11(9)12/h9,11-12,16H,3-8H2,1-2H3/t9-,11-,12+,15+/m1/s1.
What are the key properties of (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one?
(6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,8S,9aS)-8-(hydroxymethyl)-6,8-dimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one is sourced from PubChem (CID 170989580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).