(3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one

C31H33ClO4 — CID 6477307

IUPAC(3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one
SMILESCC(=O)/C(=C/C=C/[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)CCl
InChIInChI=1S/C31H33ClO4/c1-25(33)29(20-32)18-11-19-30(35-22-27-14-7-3-8-15-27)31(36-23-28-16-9-4-10-17-28)24-34-21-26-12-5-2-6-13-26/h2-19,30-31H,20-24H2,1H3/b19-11+,29-18+/t30-,31+/m1/s1
InChIKeyZREIHMRLJIFLDG-FLEWJTNQSA-N
MW505.05 g/mol
LogP6.68
Rot. Bonds15

About (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one

(3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one (PubChem CID 6477307) has the molecular formula C31H33ClO4 and a molecular weight of 505.05 g/mol. Its IUPAC name is (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one
PubChem CID6477307
Molecular FormulaC31H33ClO4
Molecular Weight505.05 g/mol
Exact Mass504.21
IUPAC Name(3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one
SMILESCC(=O)/C(=C/C=C/[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)CCl
InChIInChI=1S/C31H33ClO4/c1-25(33)29(20-32)18-11-19-30(35-22-27-14-7-3-8-15-27)31(36-23-28-16-9-4-10-17-28)24-34-21-26-12-5-2-6-13-26/h2-19,30-31H,20-24H2,1H3/b19-11+,29-18+/t30-,31+/m1/s1
InChIKeyZREIHMRLJIFLDG-FLEWJTNQSA-N
XLogP6.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.05
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one?
The IUPAC name of (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one (CID 6477307) is (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one?
The canonical SMILES for (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one is CC(=O)/C(=C/C=C/[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)OCc1ccccc1)CCl.
What is the InChIKey of (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one?
The InChIKey is ZREIHMRLJIFLDG-FLEWJTNQSA-N. The full InChI is InChI=1S/C31H33ClO4/c1-25(33)29(20-32)18-11-19-30(35-22-27-14-7-3-8-15-27)31(36-23-28-16-9-4-10-17-28)24-34-21-26-12-5-2-6-13-26/h2-19,30-31H,20-24H2,1H3/b19-11+,29-18+/t30-,31+/m1/s1.
What are the key properties of (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one?
(3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one has a molecular weight of 505.05 g/mol, XLogP of 6.68, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S)-3-(chloromethyl)-7,8,9-tris(phenylmethoxy)nona-3,5-dien-2-one is sourced from PubChem (CID 6477307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).