benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

C28H34O15 — CID 14332701

IUPACbenzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(OC(C)=O)(C(=O)OCc2ccccc2)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H34O15/c1-15(29)36-14-23(39-17(3)31)25(41-19(5)33)26-24(40-18(4)32)22(38-16(2)30)12-28(43-26,42-20(6)34)27(35)37-13-21-10-8-7-9-11-21/h7-11,22-26H,12-14H2,1-6H3
InChIKeyRZVGQQWOYQRPNX-UHFFFAOYSA-N
MW610.57 g/mol
LogP1.07
Rot. Bonds12

About benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 14332701) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID14332701
Molecular FormulaC28H34O15
Molecular Weight610.57 g/mol
Exact Mass610.19
IUPAC Namebenzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(OC(C)=O)(C(=O)OCc2ccccc2)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H34O15/c1-15(29)36-14-23(39-17(3)31)25(41-19(5)33)26-24(40-18(4)32)22(38-16(2)30)12-28(43-26,42-20(6)34)27(35)37-13-21-10-8-7-9-11-21/h7-11,22-26H,12-14H2,1-6H3
InChIKeyRZVGQQWOYQRPNX-UHFFFAOYSA-N
XLogP1.07
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
ethyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-benzamido-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102062313
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
CID 10942165
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl 4,5-diacetyloxy-2-bis(phenylmethoxy)phosphanyloxy-6-[(1S)-1,2-diacetyloxyethyl]oxane-2-carboxylate
CID 71121697
[(2R,3S)-3-acetyloxy-3-[(2R,3R,4S,6R)-3,4-diacetyloxy-6-(hydroxymethyl)-6-phenylmethoxyoxan-2-yl]-2-sulfooxypropyl] benzoate
CID 139928831
methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
CID 101206024
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R)-5-acetyloxy-6-fluoro-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102299141
methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 46237710
methyl 2,4-diacetyloxy-5-(2-oxohex-5-ynyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 123340357
methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101019835

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 14332701) is benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(OC(C)=O)(C(=O)OCc2ccccc2)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is RZVGQQWOYQRPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O15/c1-15(29)36-14-23(39-17(3)31)25(41-19(5)33)26-24(40-18(4)32)22(38-16(2)30)12-28(43-26,42-20(6)34)27(35)37-13-21-10-8-7-9-11-21/h7-11,22-26H,12-14H2,1-6H3.
What are the key properties of benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 610.57 g/mol, XLogP of 1.07, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 14332701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).