(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol

C14H20O4 — CID 167585367

IUPAC(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
SMILESCC1O[C@@H](C)[C@H](O)C(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C14H20O4/c1-9-12(15)14(13(16)10(2)18-9)17-8-11-6-4-3-5-7-11/h3-7,9-10,12-16H,8H2,1-2H3/t9-,10?,12-,13-,14?/m0/s1
InChIKeyABWCJQMNVDHMLZ-IJTQNZPMSA-N
MW252.31 g/mol
LogP1.10
Rot. Bonds3

About (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol

(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol (PubChem CID 167585367) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
PubChem CID167585367
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
SMILESCC1O[C@@H](C)[C@H](O)C(OCc2ccccc2)[C@H]1O
InChIInChI=1S/C14H20O4/c1-9-12(15)14(13(16)10(2)18-9)17-8-11-6-4-3-5-7-11/h3-7,9-10,12-16H,8H2,1-2H3/t9-,10?,12-,13-,14?/m0/s1
InChIKeyABWCJQMNVDHMLZ-IJTQNZPMSA-N
XLogP1.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 58747870
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol?
The IUPAC name of (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol (CID 167585367) is (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol.
What is the SMILES notation for (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol?
The canonical SMILES for (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol is CC1O[C@@H](C)[C@H](O)C(OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol?
The InChIKey is ABWCJQMNVDHMLZ-IJTQNZPMSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-12(15)14(13(16)10(2)18-9)17-8-11-6-4-3-5-7-11/h3-7,9-10,12-16H,8H2,1-2H3/t9-,10?,12-,13-,14?/m0/s1.
What are the key properties of (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol?
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol has a molecular weight of 252.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol is sourced from PubChem (CID 167585367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).