3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid

C30H34O8 — CID 56935221

IUPAC3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H34O8/c31-26(32)16-17-34-21-25-27(35-18-22-10-4-1-5-11-22)28(36-19-23-12-6-2-7-13-23)29(30(33)38-25)37-20-24-14-8-3-9-15-24/h1-15,25,27-30,33H,16-21H2,(H,31,32)/t25-,27-,28+,29-,30?/m1/s1
InChIKeyYCTQSNBBKUWOPC-PMPAXKATSA-N
MW522.59 g/mol
LogP3.95
Rot. Bonds14

About 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid

3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid (PubChem CID 56935221) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid
PubChem CID56935221
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H34O8/c31-26(32)16-17-34-21-25-27(35-18-22-10-4-1-5-11-22)28(36-19-23-12-6-2-7-13-23)29(30(33)38-25)37-20-24-14-8-3-9-15-24/h1-15,25,27-30,33H,16-21H2,(H,31,32)/t25-,27-,28+,29-,30?/m1/s1
InChIKeyYCTQSNBBKUWOPC-PMPAXKATSA-N
XLogP3.95
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-2-ol
CID 54589858
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
(3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-ol
CID 14655276
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid (CID 56935221) is 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid is O=C(O)CCOC[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid?
The InChIKey is YCTQSNBBKUWOPC-PMPAXKATSA-N. The full InChI is InChI=1S/C30H34O8/c31-26(32)16-17-34-21-25-27(35-18-22-10-4-1-5-11-22)28(36-19-23-12-6-2-7-13-23)29(30(33)38-25)37-20-24-14-8-3-9-15-24/h1-15,25,27-30,33H,16-21H2,(H,31,32)/t25-,27-,28+,29-,30?/m1/s1.
What are the key properties of 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid?
3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid has a molecular weight of 522.59 g/mol, XLogP of 3.95, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 56935221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).