[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate

C29H30O8 — CID 10874837

IUPAC[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H30O8/c1-32-29-27(34-18-22-13-7-3-8-14-22)26(35-20-30)25(37-28(31)23-15-9-4-10-16-23)24(36-29)19-33-17-21-11-5-2-6-12-21/h2-16,20,24-27,29H,17-19H2,1H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyVFZVVGMJCWQURW-QLZLUGFASA-N
MW506.55 g/mol
LogP3.93
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 10874837) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID10874837
Molecular FormulaC29H30O8
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H30O8/c1-32-29-27(34-18-22-13-7-3-8-14-22)26(35-20-30)25(37-28(31)23-15-9-4-10-16-23)24(36-29)19-33-17-21-11-5-2-6-12-21/h2-16,20,24-27,29H,17-19H2,1H3/t24-,25-,26+,27-,29+/m1/s1
InChIKeyVFZVVGMJCWQURW-QLZLUGFASA-N
XLogP3.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate
CID 135022719
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(2R,3R,4R,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 132937829

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 10874837) is [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is VFZVVGMJCWQURW-QLZLUGFASA-N. The full InChI is InChI=1S/C29H30O8/c1-32-29-27(34-18-22-13-7-3-8-14-22)26(35-20-30)25(37-28(31)23-15-9-4-10-16-23)24(36-29)19-33-17-21-11-5-2-6-12-21/h2-16,20,24-27,29H,17-19H2,1H3/t24-,25-,26+,27-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 506.55 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4-formyloxy-6-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 10874837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).