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

C35H34O5 — CID 91134295

IUPAC(5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one
SMILESO=C1CC(COCc2ccccc2)=C(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/h1-20,34-35H,21-26H2/t34-,35-/m0/s1
InChIKeyYUTHUROAGVNCHR-PXLJZGITSA-N
MW534.65 g/mol
LogP6.82
Rot. Bonds13

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

(5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one (PubChem CID 91134295) has the molecular formula C35H34O5 and a molecular weight of 534.65 g/mol. Its IUPAC name is (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name(5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one
PubChem CID91134295
Molecular FormulaC35H34O5
Molecular Weight534.65 g/mol
Exact Mass534.24
IUPAC Name(5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one
SMILESO=C1CC(COCc2ccccc2)=C(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/h1-20,34-35H,21-26H2/t34-,35-/m0/s1
InChIKeyYUTHUROAGVNCHR-PXLJZGITSA-N
XLogP6.82
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 ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
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CID 10758680
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
CID 66734377
CID 66734377
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)-3H-furan-2-one
CID 156626787
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
ethane;2-phenylmethoxycyclobutan-1-one
CID 143382516
[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methanol
CID 163797569
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
ethane;phenylmethoxymethylbenzene
CID 90943549
(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
CID 14835478

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one?
The IUPAC name of (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one (CID 91134295) is (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one.
What is the SMILES notation for (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one?
The canonical SMILES for (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one is O=C1CC(COCc2ccccc2)=C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one?
The InChIKey is YUTHUROAGVNCHR-PXLJZGITSA-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/h1-20,34-35H,21-26H2/t34-,35-/m0/s1.
What are the key properties of (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one?
(5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one has a molecular weight of 534.65 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-3-en-1-one is sourced from PubChem (CID 91134295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).