(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione

C15H20O5 — CID 14163577

IUPAC(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C(=O)C=C(CO)[C@H]21
InChIInChI=1S/C15H20O5/c1-7-9-3-4-15(2,19)12-10(17)5-8(6-16)11(12)13(9)20-14(7)18/h5,7,9,11-13,16,19H,3-4,6H2,1-2H3/t7-,9-,11-,12+,13-,15-/m0/s1
InChIKeyPNJPRRXAWYTOOM-ZAXADQHBSA-N
MW280.32 g/mol
LogP0.44
Rot. Bonds1

About (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione

(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione (PubChem CID 14163577) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
PubChem CID14163577
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C(=O)C=C(CO)[C@H]21
InChIInChI=1S/C15H20O5/c1-7-9-3-4-15(2,19)12-10(17)5-8(6-16)11(12)13(9)20-14(7)18/h5,7,9,11-13,16,19H,3-4,6H2,1-2H3/t7-,9-,11-,12+,13-,15-/m0/s1
InChIKeyPNJPRRXAWYTOOM-ZAXADQHBSA-N
XLogP0.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione (CID 14163577) is (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C(=O)C=C(CO)[C@H]21.
What is the InChIKey of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is PNJPRRXAWYTOOM-ZAXADQHBSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-9-3-4-15(2,19)12-10(17)5-8(6-16)11(12)13(9)20-14(7)18/h5,7,9,11-13,16,19H,3-4,6H2,1-2H3/t7-,9-,11-,12+,13-,15-/m0/s1.
What are the key properties of (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione?
(3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 280.32 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aR,9aR,9bS)-6-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 14163577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).