benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

C29H28O9 — CID 46782028

IUPACbenzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C(=O)O[C@@H]1OC(C(=O)OCc2ccccc2)[C@@H](O)C(O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H28O9/c1-17(20-13-8-14-21(15-20)22(30)19-11-6-3-7-12-19)27(34)38-29-25(33)23(31)24(32)26(37-29)28(35)36-16-18-9-4-2-5-10-18/h2-15,17,23-26,29,31-33H,16H2,1H3/t17?,23?,24-,25-,26?,29-/m0/s1
InChIKeyRUJZHOUGFRSTHY-VIBQKQGVSA-N
MW520.53 g/mol
LogP2.12
Rot. Bonds8

About benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 46782028) has the molecular formula C29H28O9 and a molecular weight of 520.53 g/mol. Its IUPAC name is benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID46782028
Molecular FormulaC29H28O9
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Namebenzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C(=O)O[C@@H]1OC(C(=O)OCc2ccccc2)[C@@H](O)C(O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H28O9/c1-17(20-13-8-14-21(15-20)22(30)19-11-6-3-7-12-19)27(34)38-29-25(33)23(31)24(32)26(37-29)28(35)36-16-18-9-4-2-5-10-18/h2-15,17,23-26,29,31-33H,16H2,1H3/t17?,23?,24-,25-,26?,29-/m0/s1
InChIKeyRUJZHOUGFRSTHY-VIBQKQGVSA-N
XLogP2.12
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 46782028) is benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is CC(C(=O)O[C@@H]1OC(C(=O)OCc2ccccc2)[C@@H](O)C(O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is RUJZHOUGFRSTHY-VIBQKQGVSA-N. The full InChI is InChI=1S/C29H28O9/c1-17(20-13-8-14-21(15-20)22(30)19-11-6-3-7-12-19)27(34)38-29-25(33)23(31)24(32)26(37-29)28(35)36-16-18-9-4-2-5-10-18/h2-15,17,23-26,29,31-33H,16H2,1H3/t17?,23?,24-,25-,26?,29-/m0/s1.
What are the key properties of benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 520.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S,6S)-6-[2-(3-benzoylphenyl)propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 46782028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).