(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate

C15H22O9 — CID 74037994

IUPAC(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
SMILESCC(=O)OCC1OC2(COC(C)(C)O2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9/c1-8(16)19-6-11-12(21-9(2)17)13(22-10(3)18)15(23-11)7-20-14(4,5)24-15/h11-13H,6-7H2,1-5H3
InChIKeyKHRYOHKWLRNWKW-UHFFFAOYSA-N
MW346.33 g/mol
LogP0.29
Rot. Bonds4

About (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate

(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate (PubChem CID 74037994) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate.

Molecular Properties

Compound Name(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
PubChem CID74037994
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate
SMILESCC(=O)OCC1OC2(COC(C)(C)O2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9/c1-8(16)19-6-11-12(21-9(2)17)13(22-10(3)18)15(23-11)7-20-14(4,5)24-15/h11-13H,6-7H2,1-5H3
InChIKeyKHRYOHKWLRNWKW-UHFFFAOYSA-N
XLogP0.29
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(5S,7R,8S,9R)-9-acetamido-8-acetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl]methyl 2,2-dimethylpropanoate
CID 122383639
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(1'R,3'aS,4S,11'aR)-2,2-dimethylspiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]-1'-yl]methyl acetate
CID 53343323
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
CID 101466757
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate?
The IUPAC name of (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate (CID 74037994) is (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate.
What is the SMILES notation for (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate?
The canonical SMILES for (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate is CC(=O)OCC1OC2(COC(C)(C)O2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate?
The InChIKey is KHRYOHKWLRNWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9/c1-8(16)19-6-11-12(21-9(2)17)13(22-10(3)18)15(23-11)7-20-14(4,5)24-15/h11-13H,6-7H2,1-5H3.
What are the key properties of (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate?
(8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8,9-diacetyloxy-2,2-dimethyl-1,3,6-trioxaspiro[4.4]nonan-7-yl)methyl acetate is sourced from PubChem (CID 74037994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).