(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol

C22H28O4 — CID 126550257

IUPAC(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
SMILESC[C@@H]1OC(COCc2ccccc2)[C@@H](O)[C@H](C)C1OCc1ccccc1
InChIInChI=1S/C22H28O4/c1-16-21(23)20(15-24-13-18-9-5-3-6-10-18)26-17(2)22(16)25-14-19-11-7-4-8-12-19/h3-12,16-17,20-23H,13-15H2,1-2H3/t16-,17-,20?,21-,22?/m0/s1
InChIKeyNVSMLLOIDMEFDD-BOFGXSMWSA-N
MW356.46 g/mol
LogP3.57
Rot. Bonds7

About (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol

(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 126550257) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
PubChem CID126550257
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
SMILESC[C@@H]1OC(COCc2ccccc2)[C@@H](O)[C@H](C)C1OCc1ccccc1
InChIInChI=1S/C22H28O4/c1-16-21(23)20(15-24-13-18-9-5-3-6-10-18)26-17(2)22(16)25-14-19-11-7-4-8-12-19/h3-12,16-17,20-23H,13-15H2,1-2H3/t16-,17-,20?,21-,22?/m0/s1
InChIKeyNVSMLLOIDMEFDD-BOFGXSMWSA-N
XLogP3.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 71099139
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
(3R,4S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-phenylmethoxyoxan-3-ol
CID 58292429
(2R,4S,6R)-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-amine
CID 118563862
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
(3S,4R,5R)-3-fluoro-2-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 130316791
(3R,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 146033274
(3S,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 70898350
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol (CID 126550257) is (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol is C[C@@H]1OC(COCc2ccccc2)[C@@H](O)[C@H](C)C1OCc1ccccc1.
What is the InChIKey of (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is NVSMLLOIDMEFDD-BOFGXSMWSA-N. The full InChI is InChI=1S/C22H28O4/c1-16-21(23)20(15-24-13-18-9-5-3-6-10-18)26-17(2)22(16)25-14-19-11-7-4-8-12-19/h3-12,16-17,20-23H,13-15H2,1-2H3/t16-,17-,20?,21-,22?/m0/s1.
What are the key properties of (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol?
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 356.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 126550257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).