dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate

C27H32O11 — CID 18457734

IUPACdibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate
SMILESCO[C@H]1O[C@H](C(O)C(=O)CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H32O11/c1-35-27-23(32)21(30)22(31)24(38-27)20(29)19(28)13-12-18(25(33)36-14-16-8-4-2-5-9-16)26(34)37-15-17-10-6-3-7-11-17/h2-11,18,20-24,27,29-32H,12-15H2,1H3/t20?,21-,22-,23-,24+,27-/m0/s1
InChIKeyWIIWIHMTGOLKTL-KTBQDTAFSA-N
MW532.54 g/mol
LogP0.25
Rot. Bonds12

About dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate

dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate (PubChem CID 18457734) has the molecular formula C27H32O11 and a molecular weight of 532.54 g/mol. Its IUPAC name is dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate
PubChem CID18457734
Molecular FormulaC27H32O11
Molecular Weight532.54 g/mol
Exact Mass532.19
IUPAC Namedibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate
SMILESCO[C@H]1O[C@H](C(O)C(=O)CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H32O11/c1-35-27-23(32)21(30)22(31)24(38-27)20(29)19(28)13-12-18(25(33)36-14-16-8-4-2-5-9-16)26(34)37-15-17-10-6-3-7-11-17/h2-11,18,20-24,27,29-32H,12-15H2,1H3/t20?,21-,22-,23-,24+,27-/m0/s1
InChIKeyWIIWIHMTGOLKTL-KTBQDTAFSA-N
XLogP0.25
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate?
The IUPAC name of dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate (CID 18457734) is dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate?
The canonical SMILES for dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate is CO[C@H]1O[C@H](C(O)C(=O)CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate?
The InChIKey is WIIWIHMTGOLKTL-KTBQDTAFSA-N. The full InChI is InChI=1S/C27H32O11/c1-35-27-23(32)21(30)22(31)24(38-27)20(29)19(28)13-12-18(25(33)36-14-16-8-4-2-5-9-16)26(34)37-15-17-10-6-3-7-11-17/h2-11,18,20-24,27,29-32H,12-15H2,1H3/t20?,21-,22-,23-,24+,27-/m0/s1.
What are the key properties of dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate?
dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate has a molecular weight of 532.54 g/mol, XLogP of 0.25, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate is sourced from PubChem (CID 18457734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).