(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile

C29H31NO5 — CID 15545713

IUPAC(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](C#N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H31NO5/c1-31-29-28(34-20-24-15-9-4-10-16-24)27(33-19-23-13-7-3-8-14-23)25(17-30)26(35-29)21-32-18-22-11-5-2-6-12-22/h2-16,25-29H,18-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyXQKQZDQXBRKQKN-RQKPWJHBSA-N
MW473.57 g/mol
LogP4.89
Rot. Bonds11

About (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile

(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile (PubChem CID 15545713) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile
PubChem CID15545713
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](C#N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H31NO5/c1-31-29-28(34-20-24-15-9-4-10-16-24)27(33-19-23-13-7-3-8-14-23)25(17-30)26(35-29)21-32-18-22-11-5-2-6-12-22/h2-16,25-29H,18-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1
InChIKeyXQKQZDQXBRKQKN-RQKPWJHBSA-N
XLogP4.89
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2R,3R,4R,5R,6R)-5-fluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59651545
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2S,3R,4R,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]peroxyoxane
CID 100959674
[(2S,3R,4R,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-trimethylsilyloxyoxan-4-yl]oxy-trimethylsilane
CID 10940274
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(2S,3S,4S,5R,6S)-2-(iodomethyl)-6-methoxy-4,5-bis(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 10079675

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile?
The IUPAC name of (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile (CID 15545713) is (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](C#N)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile?
The InChIKey is XQKQZDQXBRKQKN-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H31NO5/c1-31-29-28(34-20-24-15-9-4-10-16-24)27(33-19-23-13-7-3-8-14-23)25(17-30)26(35-29)21-32-18-22-11-5-2-6-12-22/h2-16,25-29H,18-21H2,1H3/t25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile?
(2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile has a molecular weight of 473.57 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane-3-carbonitrile is sourced from PubChem (CID 15545713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).