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

C18H32O4 — CID 92643363

IUPAC[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H32O4/c1-12(2)14-9-8-13(3)10-17(14)21-11-18(20)22-16-7-5-4-6-15(16)19/h12-17,19H,4-11H2,1-3H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyUPZNNAMOUNPNMB-UUAJXVIYSA-N
MW312.45 g/mol
LogP3.31
Rot. Bonds5

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

[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (PubChem CID 92643363) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.

Molecular Properties

Compound Name[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
PubChem CID92643363
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H32O4/c1-12(2)14-9-8-13(3)10-17(14)21-11-18(20)22-16-7-5-4-6-15(16)19/h12-17,19H,4-11H2,1-3H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyUPZNNAMOUNPNMB-UUAJXVIYSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The IUPAC name of [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate (CID 92643363) is [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate.
What is the SMILES notation for [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The canonical SMILES for [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)O[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
The InChIKey is UPZNNAMOUNPNMB-UUAJXVIYSA-N. The full InChI is InChI=1S/C18H32O4/c1-12(2)14-9-8-13(3)10-17(14)21-11-18(20)22-16-7-5-4-6-15(16)19/h12-17,19H,4-11H2,1-3H3/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate?
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate has a molecular weight of 312.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate is sourced from PubChem (CID 92643363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).