methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate

C18H26O5 — CID 11738783

IUPACmethyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CCOCc2ccccc2)C[C@H](O)[C@H]1C
InChIInChI=1S/C18H26O5/c1-13-16(19)10-15(23-17(13)11-18(20)21-2)8-9-22-12-14-6-4-3-5-7-14/h3-7,13,15-17,19H,8-12H2,1-2H3/t13-,15-,16+,17+/m1/s1
InChIKeyPNNCGVYZGYLHHI-SIXLDLHFSA-N
MW322.40 g/mol
LogP2.31
Rot. Bonds7

About methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate

methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate (PubChem CID 11738783) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate
PubChem CID11738783
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CCOCc2ccccc2)C[C@H](O)[C@H]1C
InChIInChI=1S/C18H26O5/c1-13-16(19)10-15(23-17(13)11-18(20)21-2)8-9-22-12-14-6-4-3-5-7-14/h3-7,13,15-17,19H,8-12H2,1-2H3/t13-,15-,16+,17+/m1/s1
InChIKeyPNNCGVYZGYLHHI-SIXLDLHFSA-N
XLogP2.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate (CID 11738783) is methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate is COC(=O)C[C@@H]1O[C@H](CCOCc2ccccc2)C[C@H](O)[C@H]1C.
What is the InChIKey of methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate?
The InChIKey is PNNCGVYZGYLHHI-SIXLDLHFSA-N. The full InChI is InChI=1S/C18H26O5/c1-13-16(19)10-15(23-17(13)11-18(20)21-2)8-9-22-12-14-6-4-3-5-7-14/h3-7,13,15-17,19H,8-12H2,1-2H3/t13-,15-,16+,17+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate?
methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate has a molecular weight of 322.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate is sourced from PubChem (CID 11738783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).