(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

C15H22O5 — CID 159991977

IUPAC(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@@H]2[C@@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13-,15+/m1/s1
InChIKeyOHBHGGYGWZIWCX-DEJOPHEWSA-N
MW282.34 g/mol
LogP0.23
Rot. Bonds1

About (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 159991977) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID159991977
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@@H]2[C@@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13-,15+/m1/s1
InChIKeyOHBHGGYGWZIWCX-DEJOPHEWSA-N
XLogP0.23
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 ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (CID 159991977) is (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1CC[C@@H]2[C@@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12.
What is the InChIKey of (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is OHBHGGYGWZIWCX-DEJOPHEWSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13-,15+/m1/s1.
What are the key properties of (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 282.34 g/mol, XLogP of 0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 159991977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).