[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate

C29H31FO6 — CID 164929052

IUPAC[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate
SMILES[2H]C(OC[C@H]1OC(F)[C@@H](OC(C)=O)[C@@H](OC([2H])c2ccccc2)[C@@H]1OC([2H])c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31FO6/c1-21(31)35-28-27(34-19-24-15-9-4-10-16-24)26(33-18-23-13-7-3-8-14-23)25(36-29(28)30)20-32-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28+,29?/m1/s1/i17D,18D,19D/t17?,18?,19?,25-,26-,27+,28+,29?
InChIKeyRPTZOBJLGGXFAC-PPELQVHPSA-N
MW497.58 g/mol
LogP5.00
Rot. Bonds11

About [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate (PubChem CID 164929052) has the molecular formula C29H31FO6 and a molecular weight of 497.58 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate
PubChem CID164929052
Molecular FormulaC29H31FO6
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate
SMILES[2H]C(OC[C@H]1OC(F)[C@@H](OC(C)=O)[C@@H](OC([2H])c2ccccc2)[C@@H]1OC([2H])c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31FO6/c1-21(31)35-28-27(34-19-24-15-9-4-10-16-24)26(33-18-23-13-7-3-8-14-23)25(36-29(28)30)20-32-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28+,29?/m1/s1/i17D,18D,19D/t17?,18?,19?,25-,26-,27+,28+,29?
InChIKeyRPTZOBJLGGXFAC-PPELQVHPSA-N
XLogP5.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S,5R)-4-acetyloxy-5-[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-hydroxyoxan-3-yl] acetate
CID 141118730
(2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane
CID 172907466
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,4S,5R)-2-fluoro-6-[[(2S,4R,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 89316456
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896
[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanyloxan-3-yl] acetate
CID 54577279

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate (CID 164929052) is [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate is [2H]C(OC[C@H]1OC(F)[C@@H](OC(C)=O)[C@@H](OC([2H])c2ccccc2)[C@@H]1OC([2H])c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate?
The InChIKey is RPTZOBJLGGXFAC-PPELQVHPSA-N. The full InChI is InChI=1S/C29H31FO6/c1-21(31)35-28-27(34-19-24-15-9-4-10-16-24)26(33-18-23-13-7-3-8-14-23)25(36-29(28)30)20-32-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28+,29?/m1/s1/i17D,18D,19D/t17?,18?,19?,25-,26-,27+,28+,29?.
What are the key properties of [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate has a molecular weight of 497.58 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-2-fluorooxan-3-yl] acetate is sourced from PubChem (CID 164929052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).