[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate

C29H33O8P — CID 118885704

IUPAC[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C29H33O8P/c1-4-26-21(2)27(32-20-23-14-8-5-9-15-23)28(33-22(3)30)29(34-26)37-38(31,35-24-16-10-6-11-17-24)36-25-18-12-7-13-19-25/h5-19,21,26-29H,4,20H2,1-3H3/t21-,26-,27+,28+,29-/m1/s1
InChIKeyNYIJFMHAKHKKIU-LWSGVCGRSA-N
MW540.55 g/mol
LogP6.56
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 118885704) has the molecular formula C29H33O8P and a molecular weight of 540.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID118885704
Molecular FormulaC29H33O8P
Molecular Weight540.55 g/mol
Exact Mass540.19
IUPAC Name[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C29H33O8P/c1-4-26-21(2)27(32-20-23-14-8-5-9-15-23)28(33-22(3)30)29(34-26)37-38(31,35-24-16-10-6-11-17-24)36-25-18-12-7-13-19-25/h5-19,21,26-29H,4,20H2,1-3H3/t21-,26-,27+,28+,29-/m1/s1
InChIKeyNYIJFMHAKHKKIU-LWSGVCGRSA-N
XLogP6.56
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol;(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol;[(3S,4R,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate;[(2R,3S,4R,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate;[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol;(1R,2S,4S,5S,7R,10R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 158557668
[(3S,4S,6S)-5-acetyloxy-6-[(2S,4S,5S)-3-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-phenylmethoxyoxan-3-yl]oxy-3-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-methyloxan-4-yl]oxy-4-[(2S,4S,5R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 58283939
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
CID 24806964
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
[(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3R,4S,6R)-4-[(2R,5S,6S)-3-[(2R,5S,6S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,6-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 149022100
[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10886959
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
CID 118894753
[(2S,4S,5R)-2-[(3S,4R,6R)-4-butoxy-5,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-ethyl-4-methyloxolan-3-yl] acetate
CID 167680469

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate (CID 118885704) is [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate is CC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is NYIJFMHAKHKKIU-LWSGVCGRSA-N. The full InChI is InChI=1S/C29H33O8P/c1-4-26-21(2)27(32-20-23-14-8-5-9-15-23)28(33-22(3)30)29(34-26)37-38(31,35-24-16-10-6-11-17-24)36-25-18-12-7-13-19-25/h5-19,21,26-29H,4,20H2,1-3H3/t21-,26-,27+,28+,29-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate?
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 540.55 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 118885704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).