(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol

C29H34O6 — CID 169447574

IUPAC(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])OC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29?/m1/s1/i1D3,2D2
InChIKeyULLNJSBQMBKOJH-QIRGYSEHSA-N
MW483.62 g/mol
LogP4.50
Rot. Bonds14

About (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol

(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol (PubChem CID 169447574) has the molecular formula C29H34O6 and a molecular weight of 483.62 g/mol. Its IUPAC name is (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
PubChem CID169447574
Molecular FormulaC29H34O6
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])OC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29?/m1/s1/i1D3,2D2
InChIKeyULLNJSBQMBKOJH-QIRGYSEHSA-N
XLogP4.50
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,4-bis(phenylmethoxy)oxolan-3-ol
CID 102374527
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
diethyl (E)-3-[(2S,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxypent-2-enedioate
CID 102088502
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
(2R,3R,4R,5R)-5-[(1R)-1,2-bis[(4-chlorophenyl)methoxy]ethyl]-2-ethoxy-4-propoxyoxolan-3-ol
CID 76967111
(2S,3S,4S,5S)-5-[1,2-bis[(4-chlorophenyl)methoxy]ethyl]-2-ethoxy-4-propoxyoxolan-3-ol
CID 6917800
(1S,2R,6R,8R,9S)-8-[[(3R,4S,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101025697
(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 54148299
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
CID 10865423
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(2S,3R,4S,5S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-5-methoxy-4-(4-methylphenyl)sulfanyloxolan-3-ol
CID 42598086
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol?
The IUPAC name of (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol (CID 169447574) is (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol.
What is the SMILES notation for (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol?
The canonical SMILES for (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol is [2H]C([2H])([2H])C([2H])([2H])OC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol?
The InChIKey is ULLNJSBQMBKOJH-QIRGYSEHSA-N. The full InChI is InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29?/m1/s1/i1D3,2D2.
What are the key properties of (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol?
(3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol has a molecular weight of 483.62 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-(1,1,2,2,2-pentadeuterioethoxy)-4-phenylmethoxyoxolan-3-ol is sourced from PubChem (CID 169447574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).