[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate

C22H30O8 — CID 90441555

IUPAC[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC[C@H]1OC(OC(C)=O)[C@@](COCc2ccccc2)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C22H30O8/c1-6-19-14(2)20(27-15(3)23)22(30-17(5)25,21(29-19)28-16(4)24)13-26-12-18-10-8-7-9-11-18/h7-11,14,19-21H,6,12-13H2,1-5H3/t14-,19-,20+,21?,22+/m1/s1
InChIKeyNJLQQNXBJUOHQK-XHRDRQKJSA-N
MW422.47 g/mol
LogP2.77
Rot. Bonds8

About [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate

[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 90441555) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate
PubChem CID90441555
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC[C@H]1OC(OC(C)=O)[C@@](COCc2ccccc2)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C22H30O8/c1-6-19-14(2)20(27-15(3)23)22(30-17(5)25,21(29-19)28-16(4)24)13-26-12-18-10-8-7-9-11-18/h7-11,14,19-21H,6,12-13H2,1-5H3/t14-,19-,20+,21?,22+/m1/s1
InChIKeyNJLQQNXBJUOHQK-XHRDRQKJSA-N
XLogP2.77
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

[4,5,6-triacetyloxy-5-(phenylmethoxymethyl)oxan-2-yl]methyl acetate
CID 123626996
[(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
[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
CID 10317396
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885704
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
[(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
CID 123841413
CID 123841413
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 90441555) is [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate is CC[C@H]1OC(OC(C)=O)[C@@](COCc2ccccc2)(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate?
The InChIKey is NJLQQNXBJUOHQK-XHRDRQKJSA-N. The full InChI is InChI=1S/C22H30O8/c1-6-19-14(2)20(27-15(3)23)22(30-17(5)25,21(29-19)28-16(4)24)13-26-12-18-10-8-7-9-11-18/h7-11,14,19-21H,6,12-13H2,1-5H3/t14-,19-,20+,21?,22+/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate?
[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 422.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 90441555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).