(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione

C15H22O5 — CID 162848800

IUPAC(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O5/c1-8-3-4-10-12(20-13(18)15(10,19)7-16)14(2)9(8)5-6-11(14)17/h8-10,12,16,19H,3-7H2,1-2H3/t8-,9-,10+,12+,14-,15+/m0/s1
InChIKeyIQMLHWWIJFLVSI-AOHBOMHRSA-N
MW282.34 g/mol
LogP0.67
Rot. Bonds1

About (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione

(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 162848800) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID162848800
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C15H22O5/c1-8-3-4-10-12(20-13(18)15(10,19)7-16)14(2)9(8)5-6-11(14)17/h8-10,12,16,19H,3-7H2,1-2H3/t8-,9-,10+,12+,14-,15+/m0/s1
InChIKeyIQMLHWWIJFLVSI-AOHBOMHRSA-N
XLogP0.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione with MolForge

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Related Compounds

Octahydro-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methyleneazuleno(4,5-b)furan-2,8(3H,4H)-dione
CID 5260103
(1S,3aR,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 21723763
(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide
CID 54671717
Tetrahydrohelenalin
CID 16745539
Dihydroisotenulin
CID 16745517
Dihydroergolide
CID 57403344
[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate
CID 15127110
(3R,3aS,6S,6aS,8R,9aR,9bR)-8-hydroxy-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 15662710
3-Hydroxy-3-hydroxymethyl-9-methyl-6-methyleneperhydroazuleno[4,5-b]furan-2,8-dione
CID 101007374
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 14996424
(1R,3aR,5R,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 44460854
(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 45272008

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione (CID 162848800) is (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@@]2(O)CO)[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
The InChIKey is IQMLHWWIJFLVSI-AOHBOMHRSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-3-4-10-12(20-13(18)15(10,19)7-16)14(2)9(8)5-6-11(14)17/h8-10,12,16,19H,3-7H2,1-2H3/t8-,9-,10+,12+,14-,15+/m0/s1.
What are the key properties of (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione?
(3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione has a molecular weight of 282.34 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aS,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 162848800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).