(1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

C8H12O5 — CID 54148638

IUPAC(1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)C(O)[C@H]2OC(=O)[C@@H](O)[C@@]21O
InChIInChI=1S/C8H12O5/c1-7(2)3(9)5-8(7,12)4(10)6(11)13-5/h3-5,9-10,12H,1-2H3/t3?,4-,5-,8-/m1/s1
InChIKeyOGEALZSYXGGJIY-YHIMXLELSA-N
MW188.18 g/mol
LogP-1.60
Rot. Bonds

About (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

(1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 54148638) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID54148638
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)C(O)[C@H]2OC(=O)[C@@H](O)[C@@]21O
InChIInChI=1S/C8H12O5/c1-7(2)3(9)5-8(7,12)4(10)6(11)13-5/h3-5,9-10,12H,1-2H3/t3?,4-,5-,8-/m1/s1
InChIKeyOGEALZSYXGGJIY-YHIMXLELSA-N
XLogP-1.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 54148638) is (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is CC1(C)C(O)[C@H]2OC(=O)[C@@H](O)[C@@]21O.
What is the InChIKey of (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is OGEALZSYXGGJIY-YHIMXLELSA-N. The full InChI is InChI=1S/C8H12O5/c1-7(2)3(9)5-8(7,12)4(10)6(11)13-5/h3-5,9-10,12H,1-2H3/t3?,4-,5-,8-/m1/s1.
What are the key properties of (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 188.18 g/mol, XLogP of -1.60, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4,5,7-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 54148638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).