(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

C15H20O6 — CID 163035080

IUPAC(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
SMILESC[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@](O)(CO)[C@H]2C[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C15H20O6/c1-7-8-3-4-10(17)14(8,2)5-9-12(11(7)18)21-13(19)15(9,20)6-16/h3-4,7-9,11-12,16,18,20H,5-6H2,1-2H3/t7-,8-,9-,11+,12-,14-,15-/m0/s1
InChIKeyHLRGAZGHUOAMRU-WRPMHTIHSA-N
MW296.32 g/mol
LogP-0.59
Rot. Bonds1

About (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione

(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione (PubChem CID 163035080) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione.

Molecular Properties

Compound Name(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
PubChem CID163035080
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
SMILESC[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@](O)(CO)[C@H]2C[C@]2(C)C(=O)C=C[C@@H]12
InChIInChI=1S/C15H20O6/c1-7-8-3-4-10(17)14(8,2)5-9-12(11(7)18)21-13(19)15(9,20)6-16/h3-4,7-9,11-12,16,18,20H,5-6H2,1-2H3/t7-,8-,9-,11+,12-,14-,15-/m0/s1
InChIKeyHLRGAZGHUOAMRU-WRPMHTIHSA-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

Analyze (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
The IUPAC name of (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione (CID 163035080) is (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione.
What is the SMILES notation for (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
The canonical SMILES for (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione is C[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@](O)(CO)[C@H]2C[C@]2(C)C(=O)C=C[C@@H]12.
What is the InChIKey of (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
The InChIKey is HLRGAZGHUOAMRU-WRPMHTIHSA-N. The full InChI is InChI=1S/C15H20O6/c1-7-8-3-4-10(17)14(8,2)5-9-12(11(7)18)21-13(19)15(9,20)6-16/h3-4,7-9,11-12,16,18,20H,5-6H2,1-2H3/t7-,8-,9-,11+,12-,14-,15-/m0/s1.
What are the key properties of (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione?
(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-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 (1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione is sourced from PubChem (CID 163035080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).