[(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate

C14H24O7 — CID 87093648

IUPAC[(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
SMILESCCCCOO[C@H]1[C@@H](COC(C)=O)OC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H24O7/c1-5-6-7-17-21-11-10(8-16-9(2)15)18-13-12(11)19-14(3,4)20-13/h10-13H,5-8H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyTUIUDGVXXRJDEQ-DAAZQVBGSA-N
MW304.34 g/mol
LogP1.54
Rot. Bonds7

About [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate

[(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate (PubChem CID 87093648) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
PubChem CID87093648
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name[(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
SMILESCCCCOO[C@H]1[C@@H](COC(C)=O)OC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C14H24O7/c1-5-6-7-17-21-11-10(8-16-9(2)15)18-13-12(11)19-14(3,4)20-13/h10-13H,5-8H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyTUIUDGVXXRJDEQ-DAAZQVBGSA-N
XLogP1.54
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 88884433
[(5R)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 46208385
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]oxan-2-yl]methyl acetate
CID 23246868
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate
CID 91697753
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 100911354
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate
CID 99733251
[(1R,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 124766286
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
[3,4-diacetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-2-yl]methyl acetate
CID 14332295

Frequently Asked Questions

What is the IUPAC name of [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The IUPAC name of [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate (CID 87093648) is [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate.
What is the SMILES notation for [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The canonical SMILES for [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate is CCCCOO[C@H]1[C@@H](COC(C)=O)OC2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
The InChIKey is TUIUDGVXXRJDEQ-DAAZQVBGSA-N. The full InChI is InChI=1S/C14H24O7/c1-5-6-7-17-21-11-10(8-16-9(2)15)18-13-12(11)19-14(3,4)20-13/h10-13H,5-8H2,1-4H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate?
[(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate has a molecular weight of 304.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,6aR)-6-butylperoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate is sourced from PubChem (CID 87093648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).