[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate

C31H34O8 — CID 132544756

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate
SMILESCO[C@@H]1O[C@H](COC(=O)CC(c2ccccc2)C(CC(=O)c2ccccc2)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H34O8/c1-37-31-30(36)29(35)28(34)26(39-31)19-38-27(33)18-24(21-13-7-3-8-14-21)23(20-11-5-2-6-12-20)17-25(32)22-15-9-4-10-16-22/h2-16,23-24,26,28-31,34-36H,17-19H2,1H3/t23?,24?,26-,28-,29+,30-,31-/m1/s1
InChIKeyIZYUCPOWSVFTAP-ZLFMCCOSSA-N
MW534.61 g/mol
LogP3.21
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate (PubChem CID 132544756) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate
PubChem CID132544756
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate
SMILESCO[C@@H]1O[C@H](COC(=O)CC(c2ccccc2)C(CC(=O)c2ccccc2)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H34O8/c1-37-31-30(36)29(35)28(34)26(39-31)19-38-27(33)18-24(21-13-7-3-8-14-21)23(20-11-5-2-6-12-20)17-25(32)22-15-9-4-10-16-22/h2-16,23-24,26,28-31,34-36H,17-19H2,1H3/t23?,24?,26-,28-,29+,30-,31-/m1/s1
InChIKeyIZYUCPOWSVFTAP-ZLFMCCOSSA-N
XLogP3.21
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
phenyl-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]borinic acid
CID 70251608
[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101037423
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate (CID 132544756) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate is CO[C@@H]1O[C@H](COC(=O)CC(c2ccccc2)C(CC(=O)c2ccccc2)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate?
The InChIKey is IZYUCPOWSVFTAP-ZLFMCCOSSA-N. The full InChI is InChI=1S/C31H34O8/c1-37-31-30(36)29(35)28(34)26(39-31)19-38-27(33)18-24(21-13-7-3-8-14-21)23(20-11-5-2-6-12-20)17-25(32)22-15-9-4-10-16-22/h2-16,23-24,26,28-31,34-36H,17-19H2,1H3/t23?,24?,26-,28-,29+,30-,31-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate has a molecular weight of 534.61 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 6-oxo-3,4,6-triphenylhexanoate is sourced from PubChem (CID 132544756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).