(3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

C15H20O6 — CID 11289450

IUPAC(3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1
InChIKeyPJJGBCYNFZEDCI-JOKGWGHTSA-N
MW296.32 g/mol
LogP-0.59
Rot. Bonds1

About (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

(3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 11289450) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID11289450
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1
InChIKeyPJJGBCYNFZEDCI-JOKGWGHTSA-N
XLogP-0.59
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (CID 11289450) is (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is PJJGBCYNFZEDCI-JOKGWGHTSA-N. The full InChI is InChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1.
What are the key properties of (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
(3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 296.32 g/mol, XLogP of -0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 11289450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).