(1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one

C15H20O5 — CID 46933997

IUPAC(1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one
SMILESC[C@@H]1[C@@H]2C(=CC3=C(C(=O)O[C@@H]3O)[C@@H]1O)CC(C)(C)[C@@H]2O
InChIInChI=1S/C15H20O5/c1-6-9-7(5-15(2,3)12(9)17)4-8-10(11(6)16)14(19)20-13(8)18/h4,6,9,11-13,16-18H,5H2,1-3H3/t6-,9-,11-,12-,13+/m1/s1
InChIKeyJPUWZJIHLKKYKJ-FXBUQDJQSA-N
MW280.32 g/mol
LogP0.50
Rot. Bonds

About (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one

(1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one (PubChem CID 46933997) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one.

Molecular Properties

Compound Name(1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one
PubChem CID46933997
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one
SMILESC[C@@H]1[C@@H]2C(=CC3=C(C(=O)O[C@@H]3O)[C@@H]1O)CC(C)(C)[C@@H]2O
InChIInChI=1S/C15H20O5/c1-6-9-7(5-15(2,3)12(9)17)4-8-10(11(6)16)14(19)20-13(8)18/h4,6,9,11-13,16-18H,5H2,1-3H3/t6-,9-,11-,12-,13+/m1/s1
InChIKeyJPUWZJIHLKKYKJ-FXBUQDJQSA-N
XLogP0.50
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one?
The IUPAC name of (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one (CID 46933997) is (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one.
What is the SMILES notation for (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one?
The canonical SMILES for (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one is C[C@@H]1[C@@H]2C(=CC3=C(C(=O)O[C@@H]3O)[C@@H]1O)CC(C)(C)[C@@H]2O.
What is the InChIKey of (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one?
The InChIKey is JPUWZJIHLKKYKJ-FXBUQDJQSA-N. The full InChI is InChI=1S/C15H20O5/c1-6-9-7(5-15(2,3)12(9)17)4-8-10(11(6)16)14(19)20-13(8)18/h4,6,9,11-13,16-18H,5H2,1-3H3/t6-,9-,11-,12-,13+/m1/s1.
What are the key properties of (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one?
(1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one has a molecular weight of 280.32 g/mol, XLogP of 0.50, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,5aR,6R)-1,4,6-trihydroxy-5,7,7-trimethyl-1,4,5,5a,6,8-hexahydroazuleno[5,6-c]furan-3-one is sourced from PubChem (CID 46933997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).