(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one

C27H28O5 — CID 164662534

IUPAC(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O5/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26-/m0/s1
InChIKeySFKYGYRKFMUHAD-JTMVAAEOSA-N
MW432.52 g/mol
LogP4.69
Rot. Bonds9

About (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one

(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one (PubChem CID 164662534) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
PubChem CID164662534
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O5/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26-/m0/s1
InChIKeySFKYGYRKFMUHAD-JTMVAAEOSA-N
XLogP4.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thione
CID 25034462
[(3S,6S,7S,8S,9S)-6,9-dimethyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]azanium
CID 140620673
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
methyl (2S)-2-hydroxy-2-[(2R,3S,4R)-5-oxo-3,4-bis(phenylmethoxy)oxolan-2-yl]acetate
CID 102573561
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123693532
(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
(3R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-one
CID 146795417
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one?
The IUPAC name of (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one (CID 164662534) is (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one.
What is the SMILES notation for (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one?
The canonical SMILES for (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one is C[C@@H]1OC(=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one?
The InChIKey is SFKYGYRKFMUHAD-JTMVAAEOSA-N. The full InChI is InChI=1S/C27H28O5/c1-20-24(29-17-21-11-5-2-6-12-21)25(30-18-22-13-7-3-8-14-22)26(27(28)32-20)31-19-23-15-9-4-10-16-23/h2-16,20,24-26H,17-19H2,1H3/t20-,24-,25+,26-/m0/s1.
What are the key properties of (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one?
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one has a molecular weight of 432.52 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one is sourced from PubChem (CID 164662534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).