[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene

C28H30O3 — CID 138969880

IUPAC[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
SMILESC1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(COCc2ccccc2)C1
InChIInChI=1S/C28H30O3/c1-4-11-23(12-5-1)19-29-22-26-17-10-18-27(30-20-24-13-6-2-7-14-24)28(26)31-21-25-15-8-3-9-16-25/h1-16,18,26-28H,17,19-22H2/t26?,27-,28+/m1/s1
InChIKeyXVHMLNINKZTSQU-OEBVTXOESA-N
MW414.55 g/mol
LogP5.95
Rot. Bonds10

About [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene

[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene (PubChem CID 138969880) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene.

Molecular Properties

Compound Name[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
PubChem CID138969880
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
SMILESC1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(COCc2ccccc2)C1
InChIInChI=1S/C28H30O3/c1-4-11-23(12-5-1)19-29-22-26-17-10-18-27(30-20-24-13-6-2-7-14-24)28(26)31-21-25-15-8-3-9-16-25/h1-16,18,26-28H,17,19-22H2/t26?,27-,28+/m1/s1
InChIKeyXVHMLNINKZTSQU-OEBVTXOESA-N
XLogP5.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
1-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine
CID 75583196
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134930284
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
CID 101008861
CID 101008861
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
(2S,3R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 10780268
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(2R,3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 90180939

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene?
The IUPAC name of [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene (CID 138969880) is [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene.
What is the SMILES notation for [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene?
The canonical SMILES for [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene is C1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(COCc2ccccc2)C1.
What is the InChIKey of [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene?
The InChIKey is XVHMLNINKZTSQU-OEBVTXOESA-N. The full InChI is InChI=1S/C28H30O3/c1-4-11-23(12-5-1)19-29-22-26-17-10-18-27(30-20-24-13-6-2-7-14-24)28(26)31-21-25-15-8-3-9-16-25/h1-16,18,26-28H,17,19-22H2/t26?,27-,28+/m1/s1.
What are the key properties of [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene?
[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene has a molecular weight of 414.55 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene is sourced from PubChem (CID 138969880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).