[(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate

C23H40O7 — CID 161498535

IUPAC[(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(C(=O)C(C)(C)C)O[C@@H](OCCCCC(C)(C)C)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C23H40O7/c1-14-17(28-15(2)24)18(29-16(3)25)19(20(26)23(7,8)9)30-21(14)27-13-11-10-12-22(4,5)6/h14,17-19,21H,10-13H2,1-9H3/t14?,17-,18?,19?,21-/m1/s1
InChIKeyCNGXBXPDEZLSPV-XYLOOGEKSA-N
MW428.57 g/mol
LogP4.06
Rot. Bonds8

About [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate

[(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate (PubChem CID 161498535) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate
PubChem CID161498535
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Name[(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate
SMILESCC(=O)OC1C(C(=O)C(C)(C)C)O[C@@H](OCCCCC(C)(C)C)C(C)[C@H]1OC(C)=O
InChIInChI=1S/C23H40O7/c1-14-17(28-15(2)24)18(29-16(3)25)19(20(26)23(7,8)9)30-21(14)27-13-11-10-12-22(4,5)6/h14,17-19,21H,10-13H2,1-9H3/t14?,17-,18?,19?,21-/m1/s1
InChIKeyCNGXBXPDEZLSPV-XYLOOGEKSA-N
XLogP4.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate with MolForge

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Related Compounds

(2s,4As,18as)-2,3,3-trimethoxyhexadecahydro-pyrano[2,3-c]oxacyclohexadecine-5,16-dione
CID 129758447
Ethyl 2-oxo-1-((1s,2r,5r)-4-oxo-6,8-dioxabicyclo[3.2.1]-octan-2-yl)cyclododecanecarboxylate
CID 154926452
methyl (2R,5R)-5-acetyl-2,4-diacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 54312882
[(3S,4R,5S)-4,5,6-triacetyloxy-2-(3-methyl-2-oxobutyl)oxan-3-yl] acetate
CID 57954481
Methyl 6-(3,3-dimethyl-2-oxobutoxy)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 59065348
[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate
CID 67799280
methyl (2R,3S,4R,5S,6R)-2,4-diacetyloxy-3-ethoxy-5-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178426
[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate
CID 70289146
2-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-tributoxy-6-methoxyoxan-2-yl]propan-1-one
CID 89861895
methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate
CID 90749107
(2R,3R,5S)-1,2,5,6-tetrahydroxy-7,7-dimethyl-3-[(2S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-4-one
CID 91150760
[(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118260776

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate (CID 161498535) is [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate is CC(=O)OC1C(C(=O)C(C)(C)C)O[C@@H](OCCCCC(C)(C)C)C(C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate?
The InChIKey is CNGXBXPDEZLSPV-XYLOOGEKSA-N. The full InChI is InChI=1S/C23H40O7/c1-14-17(28-15(2)24)18(29-16(3)25)19(20(26)23(7,8)9)30-21(14)27-13-11-10-12-22(4,5)6/h14,17-19,21H,10-13H2,1-9H3/t14?,17-,18?,19?,21-/m1/s1.
What are the key properties of [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate?
[(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate has a molecular weight of 428.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-5-acetyloxy-2-(5,5-dimethylhexoxy)-6-(2,2-dimethylpropanoyl)-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 161498535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).