(3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one

C35H36O5 — CID 11353156

IUPAC(3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C35H36O5/c1-2-33(38-24-29-17-9-4-10-18-29)35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)32(36)27-37-23-28-15-7-3-8-16-28/h2-22,33-35H,1,23-27H2/t33-,34-,35+/m0/s1
InChIKeyIMIMXCDMZOHBKH-PUPDPRJKSA-N
MW536.67 g/mol
LogP6.71
Rot. Bonds17

About (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one

(3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one (PubChem CID 11353156) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one
PubChem CID11353156
Molecular FormulaC35H36O5
Molecular Weight536.67 g/mol
Exact Mass536.26
IUPAC Name(3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one
SMILESC=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C35H36O5/c1-2-33(38-24-29-17-9-4-10-18-29)35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)32(36)27-37-23-28-15-7-3-8-16-28/h2-22,33-35H,1,23-27H2/t33-,34-,35+/m0/s1
InChIKeyIMIMXCDMZOHBKH-PUPDPRJKSA-N
XLogP6.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one 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 (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one?
The IUPAC name of (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one (CID 11353156) is (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one.
What is the SMILES notation for (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one?
The canonical SMILES for (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one is C=C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)COCc1ccccc1.
What is the InChIKey of (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one?
The InChIKey is IMIMXCDMZOHBKH-PUPDPRJKSA-N. The full InChI is InChI=1S/C35H36O5/c1-2-33(38-24-29-17-9-4-10-18-29)35(40-26-31-21-13-6-14-22-31)34(39-25-30-19-11-5-12-20-30)32(36)27-37-23-28-15-7-3-8-16-28/h2-22,33-35H,1,23-27H2/t33-,34-,35+/m0/s1.
What are the key properties of (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one?
(3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one has a molecular weight of 536.67 g/mol, XLogP of 6.71, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-one is sourced from PubChem (CID 11353156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).