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

C15H20O5 — CID 11694796

IUPAC(6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CCC2=C(CO)C(=O)O[C@H]2[C@]2(C)C(=O)CC[C@@]12O
InChIInChI=1S/C15H20O5/c1-8-3-4-9-10(7-16)13(18)20-12(9)14(2)11(17)5-6-15(8,14)19/h8,12,16,19H,3-7H2,1-2H3/t8-,12+,14-,15+/m0/s1
InChIKeyVUPYWCSTBJRSBK-VLBDWWMKSA-N
MW280.32 g/mol
LogP0.73
Rot. Bonds1

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

(6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 11694796) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID11694796
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
SMILESC[C@H]1CCC2=C(CO)C(=O)O[C@H]2[C@]2(C)C(=O)CC[C@@]12O
InChIInChI=1S/C15H20O5/c1-8-3-4-9-10(7-16)13(18)20-12(9)14(2)11(17)5-6-15(8,14)19/h8,12,16,19H,3-7H2,1-2H3/t8-,12+,14-,15+/m0/s1
InChIKeyVUPYWCSTBJRSBK-VLBDWWMKSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione (CID 11694796) is (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione is C[C@H]1CCC2=C(CO)C(=O)O[C@H]2[C@]2(C)C(=O)CC[C@@]12O.
What is the InChIKey of (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
The InChIKey is VUPYWCSTBJRSBK-VLBDWWMKSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-3-4-9-10(7-16)13(18)20-12(9)14(2)11(17)5-6-15(8,14)19/h8,12,16,19H,3-7H2,1-2H3/t8-,12+,14-,15+/m0/s1.
What are the key properties of (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
(6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione has a molecular weight of 280.32 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,9aS,9bR)-6a-hydroxy-3-(hydroxymethyl)-6,9a-dimethyl-4,5,6,7,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 11694796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).