[(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate

C31H46O7 — CID 122664091

IUPAC[(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1CCC(CC(=O)CCc2ccccc2)[C@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIInChI=1S/C31H46O7/c1-4-7-15-27(33)36-26-21-19-24(22-25(32)20-18-23-13-11-10-12-14-23)30(37-28(34)16-8-5-2)31(26)38-29(35)17-9-6-3/h10-14,24,26,30-31H,4-9,15-22H2,1-3H3/t24?,26?,30-,31-/m0/s1
InChIKeyYLDMEARFNAKRAH-LFKIPKKCSA-N
MW530.70 g/mol
LogP6.29
Rot. Bonds17

About [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate

[(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate (PubChem CID 122664091) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate.

Molecular Properties

Compound Name[(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate
PubChem CID122664091
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name[(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1CCC(CC(=O)CCc2ccccc2)[C@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC
InChIInChI=1S/C31H46O7/c1-4-7-15-27(33)36-26-21-19-24(22-25(32)20-18-23-13-11-10-12-14-23)30(37-28(34)16-8-5-2)31(26)38-29(35)17-9-6-3/h10-14,24,26,30-31H,4-9,15-22H2,1-3H3/t24?,26?,30-,31-/m0/s1
InChIKeyYLDMEARFNAKRAH-LFKIPKKCSA-N
XLogP6.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate?
The IUPAC name of [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate (CID 122664091) is [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate.
What is the SMILES notation for [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate?
The canonical SMILES for [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate is CCCCC(=O)OC1CCC(CC(=O)CCc2ccccc2)[C@H](OC(=O)CCCC)[C@H]1OC(=O)CCCC.
What is the InChIKey of [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate?
The InChIKey is YLDMEARFNAKRAH-LFKIPKKCSA-N. The full InChI is InChI=1S/C31H46O7/c1-4-7-15-27(33)36-26-21-19-24(22-25(32)20-18-23-13-11-10-12-14-23)30(37-28(34)16-8-5-2)31(26)38-29(35)17-9-6-3/h10-14,24,26,30-31H,4-9,15-22H2,1-3H3/t24?,26?,30-,31-/m0/s1.
What are the key properties of [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate?
[(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate has a molecular weight of 530.70 g/mol, XLogP of 6.29, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate is sourced from PubChem (CID 122664091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).