[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate

C12H22O4 — CID 51407482

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(O)O
InChIInChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyBWZMJRSMHQDFIT-IVZWLZJFSA-N
MW230.30 g/mol
LogP1.30
Rot. Bonds3

About [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate (PubChem CID 51407482) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
PubChem CID51407482
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(O)O
InChIInChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10+/m0/s1
InChIKeyBWZMJRSMHQDFIT-IVZWLZJFSA-N
XLogP1.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-3-oxobutanedioate
CID 123712529
[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
CID 158093216
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate (CID 51407482) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(O)O.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
The InChIKey is BWZMJRSMHQDFIT-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate has a molecular weight of 230.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate is sourced from PubChem (CID 51407482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).