5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate

C25H36O5 — CID 175141511

IUPAC5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate
SMILESCC(=O)CCC(CCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C25H36O5/c1-17(2)22-14-10-18(3)16-23(22)30-24(27)15-13-20(12-11-19(4)26)25(28)29-21-8-6-5-7-9-21/h5-9,17-18,20,22-23H,10-16H2,1-4H3/t18-,20?,22+,23-/m0/s1
InChIKeySXGCKENUNUBYBD-UKXZNWDTSA-N
MW416.56 g/mol
LogP5.36
Rot. Bonds10

About 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate

5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate (PubChem CID 175141511) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate.

Molecular Properties

Compound Name5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate
PubChem CID175141511
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate
SMILESCC(=O)CCC(CCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C25H36O5/c1-17(2)22-14-10-18(3)16-23(22)30-24(27)15-13-20(12-11-19(4)26)25(28)29-21-8-6-5-7-9-21/h5-9,17-18,20,22-23H,10-16H2,1-4H3/t18-,20?,22+,23-/m0/s1
InChIKeySXGCKENUNUBYBD-UKXZNWDTSA-N
XLogP5.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate?
The IUPAC name of 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate (CID 175141511) is 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate.
What is the SMILES notation for 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate?
The canonical SMILES for 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate is CC(=O)CCC(CCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate?
The InChIKey is SXGCKENUNUBYBD-UKXZNWDTSA-N. The full InChI is InChI=1S/C25H36O5/c1-17(2)22-14-10-18(3)16-23(22)30-24(27)15-13-20(12-11-19(4)26)25(28)29-21-8-6-5-7-9-21/h5-9,17-18,20,22-23H,10-16H2,1-4H3/t18-,20?,22+,23-/m0/s1.
What are the key properties of 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate?
5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate has a molecular weight of 416.56 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-phenyl 2-(3-oxobutyl)pentanedioate is sourced from PubChem (CID 175141511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).