methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate

C18H24O7 — CID 164980192

IUPACmethyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24O7/c1-10-11(2)18(24-14-7-5-13(9-19)6-8-14)25-16(17(21)22-4)15(10)23-12(3)20/h5-8,10-11,15-16,18-19H,9H2,1-4H3/t10-,11-,15+,16+,18-/m1/s1
InChIKeyNURHATWBHGPDKI-QPGXDIKASA-N
MW352.38 g/mol
LogP1.66
Rot. Bonds5

About methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate (PubChem CID 164980192) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
PubChem CID164980192
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namemethyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24O7/c1-10-11(2)18(24-14-7-5-13(9-19)6-8-14)25-16(17(21)22-4)15(10)23-12(3)20/h5-8,10-11,15-16,18-19H,9H2,1-4H3/t10-,11-,15+,16+,18-/m1/s1
InChIKeyNURHATWBHGPDKI-QPGXDIKASA-N
XLogP1.66
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate (CID 164980192) is methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is NURHATWBHGPDKI-QPGXDIKASA-N. The full InChI is InChI=1S/C18H24O7/c1-10-11(2)18(24-14-7-5-13(9-19)6-8-14)25-16(17(21)22-4)15(10)23-12(3)20/h5-8,10-11,15-16,18-19H,9H2,1-4H3/t10-,11-,15+,16+,18-/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate?
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 352.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 164980192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).