[(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate

C48H54O14P2 — CID 71814958

IUPAC[(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate
SMILESCO[P@]1(=O)O[C@H](CO[P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C48H54O14P2/c1-35(49)60-48-46(58-32-40-26-16-7-17-27-40)44(56-30-38-22-12-5-13-23-38)41(33-54-28-36-18-8-3-9-19-36)62-64(48,52)59-34-42-43(55-29-37-20-10-4-11-21-37)45(47(50)63(51,53-2)61-42)57-31-39-24-14-6-15-25-39/h3-27,41-48,50H,28-34H2,1-2H3/t41-,42-,43-,44-,45+,46+,47-,48+,63+,64+/m1/s1
InChIKeyVPSHJXKDZRJFKE-HGWIZZCISA-N
MW916.89 g/mol
LogP8.60
Rot. Bonds21

About [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate

[(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate (PubChem CID 71814958) has the molecular formula C48H54O14P2 and a molecular weight of 916.89 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate
PubChem CID71814958
Molecular FormulaC48H54O14P2
Molecular Weight916.89 g/mol
Exact Mass916.30
IUPAC Name[(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate
SMILESCO[P@]1(=O)O[C@H](CO[P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C48H54O14P2/c1-35(49)60-48-46(58-32-40-26-16-7-17-27-40)44(56-30-38-22-12-5-13-23-38)41(33-54-28-36-18-8-3-9-19-36)62-64(48,52)59-34-42-43(55-29-37-20-10-4-11-21-37)45(47(50)63(51,53-2)61-42)57-31-39-24-14-6-15-25-39/h3-27,41-48,50H,28-34H2,1-2H3/t41-,42-,43-,44-,45+,46+,47-,48+,63+,64+/m1/s1
InChIKeyVPSHJXKDZRJFKE-HGWIZZCISA-N
XLogP8.60
TPSA163.74 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.89
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-3-yl] acetate
CID 71814775
[(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate
CID 23419532
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
(2S,3R,4S,5S,6R)-2-(4-methoxyphenyl)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-ol
CID 70681593
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(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
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate (CID 71814958) is [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate is CO[P@]1(=O)O[C@H](CO[P@]2(=O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate?
The InChIKey is VPSHJXKDZRJFKE-HGWIZZCISA-N. The full InChI is InChI=1S/C48H54O14P2/c1-35(49)60-48-46(58-32-40-26-16-7-17-27-40)44(56-30-38-22-12-5-13-23-38)41(33-54-28-36-18-8-3-9-19-36)62-64(48,52)59-34-42-43(55-29-37-20-10-4-11-21-37)45(47(50)63(51,53-2)61-42)57-31-39-24-14-6-15-25-39/h3-27,41-48,50H,28-34H2,1-2H3/t41-,42-,43-,44-,45+,46+,47-,48+,63+,64+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate has a molecular weight of 916.89 g/mol, XLogP of 8.60, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-3-hydroxy-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-6-yl]methoxy]-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,2λ5-oxaphosphinan-3-yl] acetate is sourced from PubChem (CID 71814958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).