[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate

C42H34O11 — CID 42601428

IUPAC[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
SMILESCOC1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H34O11/c1-48-32-33(49-38(43)27-17-7-2-8-18-27)35(51-40(45)29-21-11-4-12-22-29)37(53-42(47)31-25-15-6-16-26-31)36(52-41(46)30-23-13-5-14-24-30)34(32)50-39(44)28-19-9-3-10-20-28/h2-26,32-37H,1H3/t32?,33-,34+,35-,36-,37?/m1/s1
InChIKeyDTUQOINNPRMWFZ-VBLQKIBYSA-N
MW714.72 g/mol
LogP6.14
Rot. Bonds11

About [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate

[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate (PubChem CID 42601428) has the molecular formula C42H34O11 and a molecular weight of 714.72 g/mol. Its IUPAC name is [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
PubChem CID42601428
Molecular FormulaC42H34O11
Molecular Weight714.72 g/mol
Exact Mass714.21
IUPAC Name[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate
SMILESCOC1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C42H34O11/c1-48-32-33(49-38(43)27-17-7-2-8-18-27)35(51-40(45)29-21-11-4-12-22-29)37(53-42(47)31-25-15-6-16-26-31)36(52-41(46)30-23-13-5-14-24-30)34(32)50-39(44)28-19-9-3-10-20-28/h2-26,32-37H,1H3/t32?,33-,34+,35-,36-,37?/m1/s1
InChIKeyDTUQOINNPRMWFZ-VBLQKIBYSA-N
XLogP6.14
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.72
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate?
The IUPAC name of [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate (CID 42601428) is [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate?
The canonical SMILES for [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate is COC1[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate?
The InChIKey is DTUQOINNPRMWFZ-VBLQKIBYSA-N. The full InChI is InChI=1S/C42H34O11/c1-48-32-33(49-38(43)27-17-7-2-8-18-27)35(51-40(45)29-21-11-4-12-22-29)37(53-42(47)31-25-15-6-16-26-31)36(52-41(46)30-23-13-5-14-24-30)34(32)50-39(44)28-19-9-3-10-20-28/h2-26,32-37H,1H3/t32?,33-,34+,35-,36-,37?/m1/s1.
What are the key properties of [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate?
[(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate has a molecular weight of 714.72 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5R)-2,3,4,5-tetrabenzoyloxy-6-methoxycyclohexyl] benzoate is sourced from PubChem (CID 42601428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).