[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate

C17H24O10 — CID 45050308

IUPAC[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C17H24O10/c1-7(18)22-11-12(23-8(2)19)14(25-10(4)21)16-15(13(11)24-9(3)20)26-17(5,6)27-16/h11-16H,1-6H3/t11?,12?,13-,14?,15?,16?/m0/s1
InChIKeyXSWHBVWGSAGKTQ-OUCUAENXSA-N
MW388.37 g/mol
LogP0.25
Rot. Bonds4

About [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate

[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 45050308) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID45050308
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C2OC(C)(C)OC12
InChIInChI=1S/C17H24O10/c1-7(18)22-11-12(23-8(2)19)14(25-10(4)21)16-15(13(11)24-9(3)20)26-17(5,6)27-16/h11-16H,1-6H3/t11?,12?,13-,14?,15?,16?/m0/s1
InChIKeyXSWHBVWGSAGKTQ-OUCUAENXSA-N
XLogP0.25
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 101244227
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(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
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51032932

Frequently Asked Questions

What is the IUPAC name of [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate (CID 45050308) is [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)OC1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C2OC(C)(C)OC12.
What is the InChIKey of [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is XSWHBVWGSAGKTQ-OUCUAENXSA-N. The full InChI is InChI=1S/C17H24O10/c1-7(18)22-11-12(23-8(2)19)14(25-10(4)21)16-15(13(11)24-9(3)20)26-17(5,6)27-16/h11-16H,1-6H3/t11?,12?,13-,14?,15?,16?/m0/s1.
What are the key properties of [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 388.37 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 45050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).