2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate

C23H38O8 — CID 134835974

IUPAC2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
SMILESCCCC[C@]1([C@@H](COC(C)=O)OC(C)=O)CC[C@]2(CCC(C)[C@@H](CCOC(C)=O)O2)O1
InChIInChI=1S/C23H38O8/c1-6-7-10-22(21(29-19(5)26)15-28-18(4)25)12-13-23(31-22)11-8-16(2)20(30-23)9-14-27-17(3)24/h16,20-21H,6-15H2,1-5H3/t16?,20-,21-,22-,23+/m1/s1
InChIKeyANFNIFHUCHGPHN-QJENMLJCSA-N
MW442.55 g/mol
LogP3.69
Rot. Bonds10

About 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate

2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate (PubChem CID 134835974) has the molecular formula C23H38O8 and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
PubChem CID134835974
Molecular FormulaC23H38O8
Molecular Weight442.55 g/mol
Exact Mass442.26
IUPAC Name2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
SMILESCCCC[C@]1([C@@H](COC(C)=O)OC(C)=O)CC[C@]2(CCC(C)[C@@H](CCOC(C)=O)O2)O1
InChIInChI=1S/C23H38O8/c1-6-7-10-22(21(29-19(5)26)15-28-18(4)25)12-13-23(31-22)11-8-16(2)20(30-23)9-14-27-17(3)24/h16,20-21H,6-15H2,1-5H3/t16?,20-,21-,22-,23+/m1/s1
InChIKeyANFNIFHUCHGPHN-QJENMLJCSA-N
XLogP3.69
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]methyl]oxan-2-yl]methyl acetate
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[(2S,3R,4S,6R)-3-acetyloxy-6-ethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
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[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(cyclohexylmethoxy)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate?
The IUPAC name of 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate (CID 134835974) is 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate.
What is the SMILES notation for 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate?
The canonical SMILES for 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate is CCCC[C@]1([C@@H](COC(C)=O)OC(C)=O)CC[C@]2(CCC(C)[C@@H](CCOC(C)=O)O2)O1.
What is the InChIKey of 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate?
The InChIKey is ANFNIFHUCHGPHN-QJENMLJCSA-N. The full InChI is InChI=1S/C23H38O8/c1-6-7-10-22(21(29-19(5)26)15-28-18(4)25)12-13-23(31-22)11-8-16(2)20(30-23)9-14-27-17(3)24/h16,20-21H,6-15H2,1-5H3/t16?,20-,21-,22-,23+/m1/s1.
What are the key properties of 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate?
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate has a molecular weight of 442.55 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate is sourced from PubChem (CID 134835974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).