[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate

C12H22O5 — CID 174702395

IUPAC[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
SMILESCC(C)[C@H]1CC[C@@](C)(OC(=O)C(O)O)C[C@@H]1O
InChIInChI=1S/C12H22O5/c1-7(2)8-4-5-12(3,6-9(8)13)17-11(16)10(14)15/h7-10,13-15H,4-6H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyQYROVHOTLSPJPH-VDDIYKPWSA-N
MW246.30 g/mol
LogP0.42
Rot. Bonds3

About [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate

[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate (PubChem CID 174702395) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate.

Molecular Properties

Compound Name[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
PubChem CID174702395
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
SMILESCC(C)[C@H]1CC[C@@](C)(OC(=O)C(O)O)C[C@@H]1O
InChIInChI=1S/C12H22O5/c1-7(2)8-4-5-12(3,6-9(8)13)17-11(16)10(14)15/h7-10,13-15H,4-6H2,1-3H3/t8-,9+,12-/m1/s1
InChIKeyQYROVHOTLSPJPH-VDDIYKPWSA-N
XLogP0.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2-methylprop-2-enoate
CID 174537266
(1S,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 57494678
[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] naphthalene-1-carboxylate
CID 174728339
3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol
CID 66601164
(1R)-5,5-dimethyl-2-propan-2-ylcyclohexan-1-ol
CID 134302475
1-(3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl)ethanone;2-hydroxypropanoic acid
CID 174561950
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
(1R,2S,5R)-5-ethyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174625058
(1-methyl-4-propan-2-ylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 67878024
5-(chloromethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 22117962
5-ethynyl-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 121006611
[3-(2-hydroxyethoxy)-1-methyl-4-propan-2-ylcyclohexyl] acetate
CID 141464729

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
The IUPAC name of [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate (CID 174702395) is [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate.
What is the SMILES notation for [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
The canonical SMILES for [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is CC(C)[C@H]1CC[C@@](C)(OC(=O)C(O)O)C[C@@H]1O.
What is the InChIKey of [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
The InChIKey is QYROVHOTLSPJPH-VDDIYKPWSA-N. The full InChI is InChI=1S/C12H22O5/c1-7(2)8-4-5-12(3,6-9(8)13)17-11(16)10(14)15/h7-10,13-15H,4-6H2,1-3H3/t8-,9+,12-/m1/s1.
What are the key properties of [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
[(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate has a molecular weight of 246.30 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is sourced from PubChem (CID 174702395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).