(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine

C28H33NO4 — CID 118563862

IUPAC(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
SMILESC[C@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](N)C1OCc1ccccc1
InChIInChI=1S/C28H33NO4/c1-21-27(31-18-23-13-7-3-8-14-23)26(29)28(32-19-24-15-9-4-10-16-24)25(33-21)20-30-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20,29H2,1H3/t21-,25-,26+,27?,28?/m1/s1
InChIKeyXNMBQLFDAYAILR-XJPDBZHPSA-N
MW447.57 g/mol
LogP4.49
Rot. Bonds10

About (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine

(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine (PubChem CID 118563862) has the molecular formula C28H33NO4 and a molecular weight of 447.57 g/mol. Its IUPAC name is (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine.

Molecular Properties

Compound Name(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
PubChem CID118563862
Molecular FormulaC28H33NO4
Molecular Weight447.57 g/mol
Exact Mass447.24
IUPAC Name(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
SMILESC[C@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](N)C1OCc1ccccc1
InChIInChI=1S/C28H33NO4/c1-21-27(31-18-23-13-7-3-8-14-23)26(29)28(32-19-24-15-9-4-10-16-24)25(33-21)20-30-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20,29H2,1H3/t21-,25-,26+,27?,28?/m1/s1
InChIKeyXNMBQLFDAYAILR-XJPDBZHPSA-N
XLogP4.49
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(2S,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 146032483
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-amine
CID 24795389
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 3720438
2-[(2R,3S,4R,5S,6R)-3,4-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 158265028

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine?
The IUPAC name of (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine (CID 118563862) is (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine.
What is the SMILES notation for (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine?
The canonical SMILES for (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine is C[C@H]1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@@H](N)C1OCc1ccccc1.
What is the InChIKey of (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine?
The InChIKey is XNMBQLFDAYAILR-XJPDBZHPSA-N. The full InChI is InChI=1S/C28H33NO4/c1-21-27(31-18-23-13-7-3-8-14-23)26(29)28(32-19-24-15-9-4-10-16-24)25(33-21)20-30-17-22-11-5-2-6-12-22/h2-16,21,25-28H,17-20,29H2,1H3/t21-,25-,26+,27?,28?/m1/s1.
What are the key properties of (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine?
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine has a molecular weight of 447.57 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine is sourced from PubChem (CID 118563862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).