[(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate

C18H25NO5 — CID 118053675

IUPAC[(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)C(NCC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H25NO5/c1-11-12(2)17(18(22)24-16(11)10-23-13(3)20)19-9-15(21)14-7-5-4-6-8-14/h4-8,11-12,16-19,22H,9-10H2,1-3H3/t11-,12-,16?,17?,18?/m0/s1
InChIKeyJDWNUKUWGNHFLO-BQAJHIRISA-N
MW335.40 g/mol
LogP1.38
Rot. Bonds6

About [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate

[(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate (PubChem CID 118053675) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate
PubChem CID118053675
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)C(NCC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H25NO5/c1-11-12(2)17(18(22)24-16(11)10-23-13(3)20)19-9-15(21)14-7-5-4-6-8-14/h4-8,11-12,16-19,22H,9-10H2,1-3H3/t11-,12-,16?,17?,18?/m0/s1
InChIKeyJDWNUKUWGNHFLO-BQAJHIRISA-N
XLogP1.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 88897747
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13384782
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-phenylselanyloxan-2-yl]methyl acetate
CID 10939193
(6-benzoyloxy-3,4,5-trimethyloxan-2-yl)methyl benzoate
CID 158352578
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate (CID 118053675) is [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(O)C(NCC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate?
The InChIKey is JDWNUKUWGNHFLO-BQAJHIRISA-N. The full InChI is InChI=1S/C18H25NO5/c1-11-12(2)17(18(22)24-16(11)10-23-13(3)20)19-9-15(21)14-7-5-4-6-8-14/h4-8,11-12,16-19,22H,9-10H2,1-3H3/t11-,12-,16?,17?,18?/m0/s1.
What are the key properties of [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate?
[(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate has a molecular weight of 335.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 118053675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).