benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate

C17H22O6 — CID 59010997

IUPACbenzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate
SMILESCO[C@@H]1C(OC(C)=O)COC(C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C17H22O6/c1-11-15(20-3)14(23-12(2)18)10-21-16(11)17(19)22-9-13-7-5-4-6-8-13/h4-8,11,14-16H,9-10H2,1-3H3/t11-,14?,15+,16?/m1/s1
InChIKeyKYFJKTVSAHHODL-DIPIGXQDSA-N
MW322.36 g/mol
LogP1.71
Rot. Bonds5

About benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate

benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate (PubChem CID 59010997) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate
PubChem CID59010997
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namebenzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate
SMILESCO[C@@H]1C(OC(C)=O)COC(C(=O)OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C17H22O6/c1-11-15(20-3)14(23-12(2)18)10-21-16(11)17(19)22-9-13-7-5-4-6-8-13/h4-8,11,14-16H,9-10H2,1-3H3/t11-,14?,15+,16?/m1/s1
InChIKeyKYFJKTVSAHHODL-DIPIGXQDSA-N
XLogP1.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate
CID 163535663
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
CID 10960569
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
methyl (2R,3S,4S,5R)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 100924415
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022
benzyl acetate
CID 8785
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
[(2R,3R)-2-(phenylmethoxycarbonylamino)oxan-3-yl] acetate
CID 102510508

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate?
The IUPAC name of benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate (CID 59010997) is benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate?
The canonical SMILES for benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate is CO[C@@H]1C(OC(C)=O)COC(C(=O)OCc2ccccc2)[C@@H]1C.
What is the InChIKey of benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate?
The InChIKey is KYFJKTVSAHHODL-DIPIGXQDSA-N. The full InChI is InChI=1S/C17H22O6/c1-11-15(20-3)14(23-12(2)18)10-21-16(11)17(19)22-9-13-7-5-4-6-8-13/h4-8,11,14-16H,9-10H2,1-3H3/t11-,14?,15+,16?/m1/s1.
What are the key properties of benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate?
benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate is sourced from PubChem (CID 59010997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).