(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol

C15H22O4 — CID 90823416

IUPAC(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
SMILESCC1O[C@@H](CCCc2ccccc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H22O4/c1-10-13(16)15(18)14(17)12(19-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12-18H,5,8-9H2,1H3/t10?,12-,13+,14?,15-/m0/s1
InChIKeyRMKQMWXLXXUITL-UHYSWQIKSA-N
MW266.34 g/mol
LogP0.88
Rot. Bonds4

About (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol

(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol (PubChem CID 90823416) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
PubChem CID90823416
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
SMILESCC1O[C@@H](CCCc2ccccc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H22O4/c1-10-13(16)15(18)14(17)12(19-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12-18H,5,8-9H2,1H3/t10?,12-,13+,14?,15-/m0/s1
InChIKeyRMKQMWXLXXUITL-UHYSWQIKSA-N
XLogP0.88
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
(2S,3R,4S,5S,6R)-2-[(2-benzylphenyl)methyl]-6-methyloxane-3,4,5-triol
CID 71016764
2-phenylethyl-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]azanium
CID 7081010
(2R,3R,4S,5S,6R)-2-methyl-6-(2-phenylethylamino)oxane-3,4,5-triol
CID 7081007
diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate
CID 22086266
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
CID 139571307
(2R,3R,4S,5S,6R)-2-benzylsulfanyl-6-methyloxane-3,4,5-triol
CID 21310490
1-phenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 46240977
(E)-1-phenyl-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]pent-1-en-3-one
CID 147339359
(3R,6R)-2-methyl-6-propyloxane-3,4,5-triol
CID 147741789
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
(2R,3R,4S,5S,6S)-2-methyl-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162995019

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol?
The IUPAC name of (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol (CID 90823416) is (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol is CC1O[C@@H](CCCc2ccccc2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol?
The InChIKey is RMKQMWXLXXUITL-UHYSWQIKSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-13(16)15(18)14(17)12(19-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12-18H,5,8-9H2,1H3/t10?,12-,13+,14?,15-/m0/s1.
What are the key properties of (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol?
(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol has a molecular weight of 266.34 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol is sourced from PubChem (CID 90823416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).