(3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

C28H30F2O5 — CID 134833759

IUPAC(3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCO[C@H]1OC(C(F)F)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H30F2O5/c1-31-28-26(34-19-22-15-9-4-10-16-22)24(33-18-21-13-7-3-8-14-21)23(25(35-28)27(29)30)32-17-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3/t23-,24?,25?,26?,28-/m0/s1
InChIKeyMAWROVSABOKRSC-SBLGCTDYSA-N
MW484.54 g/mol
LogP5.38
Rot. Bonds11

About (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

(3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 134833759) has the molecular formula C28H30F2O5 and a molecular weight of 484.54 g/mol. Its IUPAC name is (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
PubChem CID134833759
Molecular FormulaC28H30F2O5
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name(3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
SMILESCO[C@H]1OC(C(F)F)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H30F2O5/c1-31-28-26(34-19-22-15-9-4-10-16-22)24(33-18-21-13-7-3-8-14-21)23(25(35-28)27(29)30)32-17-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3/t23-,24?,25?,26?,28-/m0/s1
InChIKeyMAWROVSABOKRSC-SBLGCTDYSA-N
XLogP5.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 196122
Hydrangeifolin I
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2,4,6-Triphenyl-1,3-dioxane
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Methyl 2,3,4-tri-O-benzyl-alpha-D-glucopyranoside
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Glyvenol
CID 5557
(2S,3R,4S,5S)-5-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-ethoxy-4-phenylmethoxyoxolan-3-ol
CID 6604335
ethyl 3,5,6-tris-O-(phenylmethyl)-beta-D-glucofuranoside
CID 5284629
(3S,4S,5R,6R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]oxane-3,4-diol
CID 134406948
CID 138495514
CID 138495514
1,4-DI-O-Benzylidene-5-deoxy-DL-ribitol
CID 298285

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 134833759) is (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is CO[C@H]1OC(C(F)F)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is MAWROVSABOKRSC-SBLGCTDYSA-N. The full InChI is InChI=1S/C28H30F2O5/c1-31-28-26(34-19-22-15-9-4-10-16-22)24(33-18-21-13-7-3-8-14-21)23(25(35-28)27(29)30)32-17-20-11-5-2-6-12-20/h2-16,23-28H,17-19H2,1H3/t23-,24?,25?,26?,28-/m0/s1.
What are the key properties of (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?
(3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 484.54 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-(difluoromethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 134833759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).