[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate

C25H32O10 — CID 41070686

IUPAC[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate
SMILESCC(=O)Oc1cc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C25H32O10/c1-13(2)19-8-7-14(3)9-20(19)35-23(29)12-31-25(30)18-10-21(32-15(4)26)24(34-17(6)28)22(11-18)33-16(5)27/h10-11,13-14,19-20H,7-9,12H2,1-6H3/t14-,19+,20-/m1/s1
InChIKeyJVFLSLZMUINLLY-VOBQZIQPSA-N
MW492.52 g/mol
LogP3.62
Rot. Bonds8

About [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate (PubChem CID 41070686) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate.

Molecular Properties

Compound Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate
PubChem CID41070686
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate
SMILESCC(=O)Oc1cc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C25H32O10/c1-13(2)19-8-7-14(3)9-20(19)35-23(29)12-31-25(30)18-10-21(32-15(4)26)24(34-17(6)28)22(11-18)33-16(5)27/h10-11,13-14,19-20H,7-9,12H2,1-6H3/t14-,19+,20-/m1/s1
InChIKeyJVFLSLZMUINLLY-VOBQZIQPSA-N
XLogP3.62
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate with MolForge

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Related Compounds

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 11915963
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
The IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate (CID 41070686) is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate.
What is the SMILES notation for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
The canonical SMILES for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate is CC(=O)Oc1cc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
The InChIKey is JVFLSLZMUINLLY-VOBQZIQPSA-N. The full InChI is InChI=1S/C25H32O10/c1-13(2)19-8-7-14(3)9-20(19)35-23(29)12-31-25(30)18-10-21(32-15(4)26)24(34-17(6)28)22(11-18)33-16(5)27/h10-11,13-14,19-20H,7-9,12H2,1-6H3/t14-,19+,20-/m1/s1.
What are the key properties of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate?
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate has a molecular weight of 492.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate is sourced from PubChem (CID 41070686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).