[(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid

C28H31O8P — CID 118599583

IUPAC[(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid
SMILESC[C@@H]1O[C@](COCc2ccccc2)(P(=O)(O)O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C28H31O8P/c1-21-25(29)26(34-18-23-13-7-3-8-14-23)27(35-19-24-15-9-4-10-16-24)28(36-21,37(30,31)32)20-33-17-22-11-5-2-6-12-22/h2-16,21,26-27H,17-20H2,1H3,(H2,30,31,32)/t21-,26+,27+,28+/m0/s1
InChIKeyUXDZEAIJQRMYNS-RFNYNIMXSA-N
MW526.52 g/mol
LogP4.24
Rot. Bonds11

About [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid

[(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid (PubChem CID 118599583) has the molecular formula C28H31O8P and a molecular weight of 526.52 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid
PubChem CID118599583
Molecular FormulaC28H31O8P
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name[(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid
SMILESC[C@@H]1O[C@](COCc2ccccc2)(P(=O)(O)O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C28H31O8P/c1-21-25(29)26(34-18-23-13-7-3-8-14-23)27(35-19-24-15-9-4-10-16-24)28(36-21,37(30,31)32)20-33-17-22-11-5-2-6-12-22/h2-16,21,26-27H,17-20H2,1H3,(H2,30,31,32)/t21-,26+,27+,28+/m0/s1
InChIKeyUXDZEAIJQRMYNS-RFNYNIMXSA-N
XLogP4.24
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
CID 123841413
CID 123841413
(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
CID 14835478
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(3S,4S)-5-hydroxy-1-[(4-methoxyphenyl)methyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 24767024
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813
[(2R,3R,4S,5S)-5-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanol
CID 18647750
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid?
The IUPAC name of [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid (CID 118599583) is [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid.
What is the SMILES notation for [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid?
The canonical SMILES for [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid is C[C@@H]1O[C@](COCc2ccccc2)(P(=O)(O)O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O.
What is the InChIKey of [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid?
The InChIKey is UXDZEAIJQRMYNS-RFNYNIMXSA-N. The full InChI is InChI=1S/C28H31O8P/c1-21-25(29)26(34-18-23-13-7-3-8-14-23)27(35-19-24-15-9-4-10-16-24)28(36-21,37(30,31)32)20-33-17-22-11-5-2-6-12-22/h2-16,21,26-27H,17-20H2,1H3,(H2,30,31,32)/t21-,26+,27+,28+/m0/s1.
What are the key properties of [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid?
[(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid has a molecular weight of 526.52 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6S)-6-methyl-5-oxo-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-yl]phosphonic acid is sourced from PubChem (CID 118599583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).