[(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate

C15H20O6 — CID 102019719

IUPAC[(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C=C2CO[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@@H]1[C@@H]23
InChIInChI=1S/C15H20O6/c1-7(16)19-9-4-8-5-17-14-11(8)12(9)13-10(20-14)6-18-15(2,3)21-13/h4,9-14H,5-6H2,1-3H3/t9-,10+,11+,12-,13+,14-/m0/s1
InChIKeyPTEDPKWLIYOOTO-OKDXSUHISA-N
MW296.32 g/mol
LogP1.00
Rot. Bonds1

About [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate

[(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate (PubChem CID 102019719) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate
PubChem CID102019719
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C=C2CO[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@@H]1[C@@H]23
InChIInChI=1S/C15H20O6/c1-7(16)19-9-4-8-5-17-14-11(8)12(9)13-10(20-14)6-18-15(2,3)21-13/h4,9-14H,5-6H2,1-3H3/t9-,10+,11+,12-,13+,14-/m0/s1
InChIKeyPTEDPKWLIYOOTO-OKDXSUHISA-N
XLogP1.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate with MolForge

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Related Compounds

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CID 7311208
[(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,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
CID 10584482
[(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
(1S,2S,7R,9S,15R)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one
CID 832421
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
[(1S,4R,10S,12R,13S,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-en-12-yl]methyl 2,2-dimethylpropanoate
CID 10662589
[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate
CID 10804590
[(3aS,5S,6R,7aS)-5-acetyloxy-3-methylidene-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-6-yl]methyl acetate
CID 10825894
[(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
CID 11276187
ethyl (E)-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 11725817
4,4-Dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-one
CID 22306335

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate?
The IUPAC name of [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate (CID 102019719) is [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate.
What is the SMILES notation for [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate?
The canonical SMILES for [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate is CC(=O)O[C@H]1C=C2CO[C@H]3O[C@@H]4COC(C)(C)O[C@H]4[C@@H]1[C@@H]23.
What is the InChIKey of [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate?
The InChIKey is PTEDPKWLIYOOTO-OKDXSUHISA-N. The full InChI is InChI=1S/C15H20O6/c1-7(16)19-9-4-8-5-17-14-11(8)12(9)13-10(20-14)6-18-15(2,3)21-13/h4,9-14H,5-6H2,1-3H3/t9-,10+,11+,12-,13+,14-/m0/s1.
What are the key properties of [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate?
[(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate has a molecular weight of 296.32 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate is sourced from PubChem (CID 102019719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).