(4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one

C35H34O5 — CID 11954491

IUPAC(4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H34O5/c36-32-21-31(26-37-22-27-13-5-1-6-14-27)33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(32)39-24-29-17-9-3-10-18-29/h1-21,33-35H,22-26H2/t33-,34+,35+/m1/s1
InChIKeyVZUKMTZDQDKJFX-PLJDCMBSSA-N
MW534.65 g/mol
LogP6.47
Rot. Bonds13

About (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one

(4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one (PubChem CID 11954491) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one
PubChem CID11954491
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Name(4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H34O5/c36-32-21-31(26-37-22-27-13-5-1-6-14-27)33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(32)39-24-29-17-9-3-10-18-29/h1-21,33-35H,22-26H2/t33-,34+,35+/m1/s1
InChIKeyVZUKMTZDQDKJFX-PLJDCMBSSA-N
XLogP6.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one (CID 11954491) is (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one is O=C1C=C(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one?
The InChIKey is VZUKMTZDQDKJFX-PLJDCMBSSA-N. The full InChI is InChI=1S/C35H34O5/c36-32-21-31(26-37-22-27-13-5-1-6-14-27)33(38-23-28-15-7-2-8-16-28)35(40-25-30-19-11-4-12-20-30)34(32)39-24-29-17-9-3-10-18-29/h1-21,33-35H,22-26H2/t33-,34+,35+/m1/s1.
What are the key properties of (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one?
(4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one has a molecular weight of 534.65 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11954491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).