diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate

C31H38O8 — CID 11353190

IUPACdiethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C[C@H](COCc2ccccc2)[C@@H](CCOCc2ccc(OC)cc2)CC1=O
InChIInChI=1S/C31H38O8/c1-4-38-30(33)29(31(34)39-5-2)27-17-25(21-37-20-22-9-7-6-8-10-22)24(18-28(27)32)15-16-36-19-23-11-13-26(35-3)14-12-23/h6-14,17,24-25,29H,4-5,15-16,18-21H2,1-3H3/t24-,25+/m0/s1
InChIKeyCNFJOVFJVHARMD-LOSJGSFVSA-N
MW538.64 g/mol
LogP4.69
Rot. Bonds15

About diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate

diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate (PubChem CID 11353190) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate
PubChem CID11353190
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Namediethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C[C@H](COCc2ccccc2)[C@@H](CCOCc2ccc(OC)cc2)CC1=O
InChIInChI=1S/C31H38O8/c1-4-38-30(33)29(31(34)39-5-2)27-17-25(21-37-20-22-9-7-6-8-10-22)24(18-28(27)32)15-16-36-19-23-11-13-26(35-3)14-12-23/h6-14,17,24-25,29H,4-5,15-16,18-21H2,1-3H3/t24-,25+/m0/s1
InChIKeyCNFJOVFJVHARMD-LOSJGSFVSA-N
XLogP4.69
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate?
The IUPAC name of diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate (CID 11353190) is diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1=C[C@H](COCc2ccccc2)[C@@H](CCOCc2ccc(OC)cc2)CC1=O.
What is the InChIKey of diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate?
The InChIKey is CNFJOVFJVHARMD-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H38O8/c1-4-38-30(33)29(31(34)39-5-2)27-17-25(21-37-20-22-9-7-6-8-10-22)24(18-28(27)32)15-16-36-19-23-11-13-26(35-3)14-12-23/h6-14,17,24-25,29H,4-5,15-16,18-21H2,1-3H3/t24-,25+/m0/s1.
What are the key properties of diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate?
diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate has a molecular weight of 538.64 g/mol, XLogP of 4.69, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate is sourced from PubChem (CID 11353190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).