[(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate

C16H24O5 — CID 11346997

IUPAC[(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate
SMILESCC(=O)[C@]12O[C@H]3CC[C@@H](OC(=O)C(C)C)[C@@H]1[C@H]3C[C@]2(C)O
InChIInChI=1S/C16H24O5/c1-8(2)14(18)20-12-6-5-11-10-7-15(4,19)16(21-11,9(3)17)13(10)12/h8,10-13,19H,5-7H2,1-4H3/t10-,11-,12+,13-,15-,16-/m0/s1
InChIKeyLQEHOTKQRSASGK-VHPSDLRFSA-N
MW296.36 g/mol
LogP1.46
Rot. Bonds3

About [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate

[(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate (PubChem CID 11346997) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate
PubChem CID11346997
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate
SMILESCC(=O)[C@]12O[C@H]3CC[C@@H](OC(=O)C(C)C)[C@@H]1[C@H]3C[C@]2(C)O
InChIInChI=1S/C16H24O5/c1-8(2)14(18)20-12-6-5-11-10-7-15(4,19)16(21-11,9(3)17)13(10)12/h8,10-13,19H,5-7H2,1-4H3/t10-,11-,12+,13-,15-,16-/m0/s1
InChIKeyLQEHOTKQRSASGK-VHPSDLRFSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

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(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
[(3S,3aR,4R,6R,6aR,8S,9S,9aS,9bS)-8-acetyloxy-6a-fluoro-6,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23256397
(3,3-difluorocyclopentyl) 2-methylpropanoate
CID 155710616
(2R,3aS,4R,6aR)-4-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol
CID 10464766
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CID 54511576
[(6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 118882980
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylpropanoate
CID 137484809
(2-aminocyclopentyl) 2-methylpropanoate
CID 162779526
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate (CID 11346997) is [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate is CC(=O)[C@]12O[C@H]3CC[C@@H](OC(=O)C(C)C)[C@@H]1[C@H]3C[C@]2(C)O.
What is the InChIKey of [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate?
The InChIKey is LQEHOTKQRSASGK-VHPSDLRFSA-N. The full InChI is InChI=1S/C16H24O5/c1-8(2)14(18)20-12-6-5-11-10-7-15(4,19)16(21-11,9(3)17)13(10)12/h8,10-13,19H,5-7H2,1-4H3/t10-,11-,12+,13-,15-,16-/m0/s1.
What are the key properties of [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate?
[(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate has a molecular weight of 296.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,8S,9S)-8-acetyl-9-hydroxy-9-methyl-7-oxatricyclo[4.4.0.02,8]decan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 11346997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).