1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

C39H42O16 — CID 145051547

IUPAC1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCC(C)OC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC=O)c(C(=O)OC)c4)CC3)cc2C(=O)OC)CC1
InChIInChI=1S/C39H42O16/c1-5-33(41)50-20-22(2)52-34(42)23-6-12-26(13-7-23)37(45)55-32-17-15-28(19-30(32)39(47)49-4)54-36(44)25-10-8-24(9-11-25)35(43)53-27-14-16-31(51-21-40)29(18-27)38(46)48-3/h5,14-19,21-26H,1,6-13,20H2,2-4H3
InChIKeySSBDHYJSWIMXGO-UHFFFAOYSA-N
MW766.75 g/mol
LogP4.49
Rot. Bonds15

About 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 145051547) has the molecular formula C39H42O16 and a molecular weight of 766.75 g/mol. Its IUPAC name is 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
PubChem CID145051547
Molecular FormulaC39H42O16
Molecular Weight766.75 g/mol
Exact Mass766.25
IUPAC Name1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCC(C)OC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC=O)c(C(=O)OC)c4)CC3)cc2C(=O)OC)CC1
InChIInChI=1S/C39H42O16/c1-5-33(41)50-20-22(2)52-34(42)23-6-12-26(13-7-23)37(45)55-32-17-15-28(19-30(32)39(47)49-4)54-36(44)25-10-8-24(9-11-25)35(43)53-27-14-16-31(51-21-40)29(18-27)38(46)48-3/h5,14-19,21-26H,1,6-13,20H2,2-4H3
InChIKeySSBDHYJSWIMXGO-UHFFFAOYSA-N
XLogP4.49
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (CID 145051547) is 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCC(C)OC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC=O)c(C(=O)OC)c4)CC3)cc2C(=O)OC)CC1.
What is the InChIKey of 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is SSBDHYJSWIMXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O16/c1-5-33(41)50-20-22(2)52-34(42)23-6-12-26(13-7-23)37(45)55-32-17-15-28(19-30(32)39(47)49-4)54-36(44)25-10-8-24(9-11-25)35(43)53-27-14-16-31(51-21-40)29(18-27)38(46)48-3/h5,14-19,21-26H,1,6-13,20H2,2-4H3.
What are the key properties of 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?
1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 766.75 g/mol, XLogP of 4.49, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-formyloxy-3-methoxycarbonylphenyl) 4-O-[3-methoxycarbonyl-4-[4-(1-prop-2-enoyloxypropan-2-yloxycarbonyl)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 145051547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).