(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

C28H30O7 — CID 134905771

IUPAC(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C28H30O7/c29-24-26(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-27(24)28(30)31)19-32-16-20-10-4-1-5-11-20/h1-15,23-27,29H,16-19H2,(H,30,31)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyAPMMUSSOYFDXRX-ACFIUOAZSA-N
MW478.54 g/mol
LogP3.59
Rot. Bonds11

About (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid

(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (PubChem CID 134905771) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
PubChem CID134905771
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C28H30O7/c29-24-26(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-27(24)28(30)31)19-32-16-20-10-4-1-5-11-20/h1-15,23-27,29H,16-19H2,(H,30,31)/t23-,24-,25-,26-,27+/m1/s1
InChIKeyAPMMUSSOYFDXRX-ACFIUOAZSA-N
XLogP3.59
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (CID 134905771) is (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The InChIKey is APMMUSSOYFDXRX-ACFIUOAZSA-N. The full InChI is InChI=1S/C28H30O7/c29-24-26(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-27(24)28(30)31)19-32-16-20-10-4-1-5-11-20/h1-15,23-27,29H,16-19H2,(H,30,31)/t23-,24-,25-,26-,27+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid has a molecular weight of 478.54 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 134905771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).