[(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate

C19H28O7 — CID 14218894

IUPAC[(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(C2=O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C19H28O7/c1-8(2)16(22)25-11-7-18(4,24)10-6-12(20)19(5,14(10)21)15-13(11)9(3)17(23)26-15/h8-13,15,20,24H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,15-,18+,19-/m0/s1
InChIKeyAUDYEAFUESDRIB-QHPYMTCLSA-N
MW368.43 g/mol
LogP0.84
Rot. Bonds2

About [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate

[(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate (PubChem CID 14218894) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
PubChem CID14218894
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name[(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(C2=O)[C@H]2OC(=O)[C@@H](C)[C@H]12
InChIInChI=1S/C19H28O7/c1-8(2)16(22)25-11-7-18(4,24)10-6-12(20)19(5,14(10)21)15-13(11)9(3)17(23)26-15/h8-13,15,20,24H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,15-,18+,19-/m0/s1
InChIKeyAUDYEAFUESDRIB-QHPYMTCLSA-N
XLogP0.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate (CID 14218894) is [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(C2=O)[C@H]2OC(=O)[C@@H](C)[C@H]12.
What is the InChIKey of [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
The InChIKey is AUDYEAFUESDRIB-QHPYMTCLSA-N. The full InChI is InChI=1S/C19H28O7/c1-8(2)16(22)25-11-7-18(4,24)10-6-12(20)19(5,14(10)21)15-13(11)9(3)17(23)26-15/h8-13,15,20,24H,6-7H2,1-5H3/t9-,10+,11+,12-,13+,15-,18+,19-/m0/s1.
What are the key properties of [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate?
[(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate has a molecular weight of 368.43 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6R,7R,9R,10S,12S)-9,12-dihydroxy-1,5,9-trimethyl-4,13-dioxo-3-oxatricyclo[8.2.1.02,6]tridecan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 14218894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).