1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate

C24H26O10 — CID 169444328

IUPAC1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26O10/c1-2-12-31-21(28)15-10-6-7-11-16(15)22(29)34-24-19(27)17(25)18(26)20(33-24)23(30)32-13-14-8-4-3-5-9-14/h3-11,17-20,24-27H,2,12-13H2,1H3/t17-,18-,19+,20-,24-/m0/s1
InChIKeyHRBXDQWRRLGSIT-QTQLYOFPSA-N
MW474.46 g/mol
LogP0.96
Rot. Bonds8

About 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate

1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate (PubChem CID 169444328) has the molecular formula C24H26O10 and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
PubChem CID169444328
Molecular FormulaC24H26O10
Molecular Weight474.46 g/mol
Exact Mass474.15
IUPAC Name1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26O10/c1-2-12-31-21(28)15-10-6-7-11-16(15)22(29)34-24-19(27)17(25)18(26)20(33-24)23(30)32-13-14-8-4-3-5-9-14/h3-11,17-20,24-27H,2,12-13H2,1H3/t17-,18-,19+,20-,24-/m0/s1
InChIKeyHRBXDQWRRLGSIT-QTQLYOFPSA-N
XLogP0.96
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-pentanoylbenzoyl)oxyoxane-2-carboxylic acid
CID 73052428
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl (2R,3S,4S,5S,6S)-6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 95710409
benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 46782028
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
phenacyl (2S,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 22885257
methyl 3,4,5-trihydroxy-6-[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxane-2-carboxylate
CID 170453628
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-phenylacetyl)oxyoxane-2-carboxylic acid
CID 102064742
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate (CID 169444328) is 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate?
The InChIKey is HRBXDQWRRLGSIT-QTQLYOFPSA-N. The full InChI is InChI=1S/C24H26O10/c1-2-12-31-21(28)15-10-6-7-11-16(15)22(29)34-24-19(27)17(25)18(26)20(33-24)23(30)32-13-14-8-4-3-5-9-14/h3-11,17-20,24-27H,2,12-13H2,1H3/t17-,18-,19+,20-,24-/m0/s1.
What are the key properties of 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate?
1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate has a molecular weight of 474.46 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 169444328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).