[(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate

C17H24O7 — CID 101096001

IUPAC[(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](OC(C)=O)[C@@H]2[C@@H]3OC(C)(C)OC[C@H]3OC[C@@H]12
InChIInChI=1S/C17H24O7/c1-9(18)20-6-11-5-13(23-10(2)19)15-12(11)7-21-14-8-22-17(3,4)24-16(14)15/h5,12-16H,6-8H2,1-4H3/t12-,13-,14+,15+,16+/m0/s1
InChIKeyMELOEHYQXQLZDR-AALSBFMBSA-N
MW340.37 g/mol
LogP1.20
Rot. Bonds3

About [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate

[(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate (PubChem CID 101096001) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate
PubChem CID101096001
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](OC(C)=O)[C@@H]2[C@@H]3OC(C)(C)OC[C@H]3OC[C@@H]12
InChIInChI=1S/C17H24O7/c1-9(18)20-6-11-5-13(23-10(2)19)15-12(11)7-21-14-8-22-17(3,4)24-16(14)15/h5,12-16H,6-8H2,1-4H3/t12-,13-,14+,15+,16+/m0/s1
InChIKeyMELOEHYQXQLZDR-AALSBFMBSA-N
XLogP1.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2S,3R,4R,7R,8S,10E,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 14462938
Ophirin
CID 11317186
[(2R,3S,6S)-3-acetyloxy-6-[(3R,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11038858
{(1s,2z,4s,5r,9r,11s,12s)-1,11-Bisacetoxy-5,12-dimethyl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757529
{(1r,2z,4s,5r,9r,11s,12s)-11-Acetoxy-5,12-dimethyl-1-methoxy-15-oxatricyclo[10,2,1,0 4,9]-pentadeca-2,6,13-trien-2-yl}methyl acetate
CID 129757707
[(6R,6aS,8R,9R,10aS,10bR)-8,9-dimethoxy-2,2,8,9-tetramethyl-6,6a,10a,10b-tetrahydro-4H-[1,4]dioxino[2,3-h][1,3]benzodioxin-6-yl] acetate
CID 135013877
[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
CID 10545090
[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate
CID 10621703
[14-Acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 72731755
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxan-2-yl]methyl acetate
CID 9913122
ethyl (Z)-3-[(1S,2R,6R,7R,9R)-4-ethoxy-12,12-dimethyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]prop-2-enoate
CID 9998378
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
CID 10005460

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate?
The IUPAC name of [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate (CID 101096001) is [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate?
The canonical SMILES for [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate is CC(=O)OCC1=C[C@H](OC(C)=O)[C@@H]2[C@@H]3OC(C)(C)OC[C@H]3OC[C@@H]12.
What is the InChIKey of [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate?
The InChIKey is MELOEHYQXQLZDR-AALSBFMBSA-N. The full InChI is InChI=1S/C17H24O7/c1-9(18)20-6-11-5-13(23-10(2)19)15-12(11)7-21-14-8-22-17(3,4)24-16(14)15/h5,12-16H,6-8H2,1-4H3/t12-,13-,14+,15+,16+/m0/s1.
What are the key properties of [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate?
[(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate has a molecular weight of 340.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate is sourced from PubChem (CID 101096001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).