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

C30H32O8 — CID 134916752

IUPAC(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C(=O)O
InChIInChI=1S/C30H32O8/c1-21(31)37-28-27(36-19-24-15-9-4-10-16-24)26(35-18-23-13-7-3-8-14-23)25(38-29(28)30(32)33)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,32,33)/t25-,26-,27+,28-,29-/m1/s1
InChIKeyLDNOWVXBSSKLOM-XYPQWYOHSA-N
MW520.58 g/mol
LogP4.16
Rot. Bonds12

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

(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (PubChem CID 134916752) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
PubChem CID134916752
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Name(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C(=O)O
InChIInChI=1S/C30H32O8/c1-21(31)37-28-27(36-19-24-15-9-4-10-16-24)26(35-18-23-13-7-3-8-14-23)25(38-29(28)30(32)33)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,32,33)/t25-,26-,27+,28-,29-/m1/s1
InChIKeyLDNOWVXBSSKLOM-XYPQWYOHSA-N
XLogP4.16
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid (CID 134916752) is (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
The InChIKey is LDNOWVXBSSKLOM-XYPQWYOHSA-N. The full InChI is InChI=1S/C30H32O8/c1-21(31)37-28-27(36-19-24-15-9-4-10-16-24)26(35-18-23-13-7-3-8-14-23)25(38-29(28)30(32)33)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,32,33)/t25-,26-,27+,28-,29-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid?
(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid has a molecular weight of 520.58 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 134916752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).