(1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one

C10H14O3 — CID 46174002

IUPAC(1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one
SMILESCC1(C)[C@H]2[C@@H]3O[C@@H]3[C@](C)(O)C(=O)[C@H]21
InChIInChI=1S/C10H14O3/c1-9(2)4-5(9)7(11)10(3,12)8-6(4)13-8/h4-6,8,12H,1-3H3/t4-,5+,6+,8+,10-/m1/s1
InChIKeySCGLOUANVXWSOO-OKTXDSFISA-N
MW182.22 g/mol
LogP0.36
Rot. Bonds

About (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one

(1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one (PubChem CID 46174002) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one
PubChem CID46174002
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one
SMILESCC1(C)[C@H]2[C@@H]3O[C@@H]3[C@](C)(O)C(=O)[C@H]21
InChIInChI=1S/C10H14O3/c1-9(2)4-5(9)7(11)10(3,12)8-6(4)13-8/h4-6,8,12H,1-3H3/t4-,5+,6+,8+,10-/m1/s1
InChIKeySCGLOUANVXWSOO-OKTXDSFISA-N
XLogP0.36
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one?
The IUPAC name of (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one (CID 46174002) is (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one.
What is the SMILES notation for (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one?
The canonical SMILES for (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one is CC1(C)[C@H]2[C@@H]3O[C@@H]3[C@](C)(O)C(=O)[C@H]21.
What is the InChIKey of (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one?
The InChIKey is SCGLOUANVXWSOO-OKTXDSFISA-N. The full InChI is InChI=1S/C10H14O3/c1-9(2)4-5(9)7(11)10(3,12)8-6(4)13-8/h4-6,8,12H,1-3H3/t4-,5+,6+,8+,10-/m1/s1.
What are the key properties of (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one?
(1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one has a molecular weight of 182.22 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R)-5-hydroxy-5,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-6-one is sourced from PubChem (CID 46174002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).