3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol

C28H30F2O5 — CID 123956429

IUPAC3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
SMILESOC1C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)C(F)(F)C1O
InChIInChI=1S/C28H30F2O5/c29-28(30)23(19-33-16-20-10-4-1-5-11-20)25(34-17-21-12-6-2-7-13-21)26(24(31)27(28)32)35-18-22-14-8-3-9-15-22/h1-15,23-27,31-32H,16-19H2
InChIKeyBPKOWINEYAYADN-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.36
Rot. Bonds10

About 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol

3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol (PubChem CID 123956429) has the molecular formula C28H30F2O5 and a molecular weight of 484.54 g/mol. Its IUPAC name is 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
PubChem CID123956429
Molecular FormulaC28H30F2O5
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
SMILESOC1C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)C(F)(F)C1O
InChIInChI=1S/C28H30F2O5/c29-28(30)23(19-33-16-20-10-4-1-5-11-20)25(34-17-21-12-6-2-7-13-21)26(24(31)27(28)32)35-18-22-14-8-3-9-15-22/h1-15,23-27,31-32H,16-19H2
InChIKeyBPKOWINEYAYADN-UHFFFAOYSA-N
XLogP4.36
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4S,5R,6R,7R)-2-fluoro-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-ol
CID 71620330
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
(2R,3R,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 46201680
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
[3-(difluoromethylidene)-2,2-difluoro-6-phenylmethoxycyclohexyl]methoxymethylbenzene
CID 174524334

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The IUPAC name of 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol (CID 123956429) is 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol is OC1C(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)C(F)(F)C1O.
What is the InChIKey of 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
The InChIKey is BPKOWINEYAYADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2O5/c29-28(30)23(19-33-16-20-10-4-1-5-11-20)25(34-17-21-12-6-2-7-13-21)26(24(31)27(28)32)35-18-22-14-8-3-9-15-22/h1-15,23-27,31-32H,16-19H2.
What are the key properties of 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol?
3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol has a molecular weight of 484.54 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 123956429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).