[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate

C15H16O5 — CID 124919984

IUPAC[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
SMILESCC(=O)OC1(OC(C)=O)[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]4[C@H]3[C@@H]21
InChIInChI=1S/C15H16O5/c1-4(16)19-15(20-5(2)17)12-7-3-6-8-9(7)13(15)11(8)14(18)10(6)12/h6-13H,3H2,1-2H3/t6-,7+,8+,9+,10+,11-,12-,13+/m1/s1
InChIKeyITQKYDIBXXYCQW-ZZNREVMMSA-N
MW276.29 g/mol
LogP0.77
Rot. Bonds2

About [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate

[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate (PubChem CID 124919984) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
PubChem CID124919984
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
SMILESCC(=O)OC1(OC(C)=O)[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]4[C@H]3[C@@H]21
InChIInChI=1S/C15H16O5/c1-4(16)19-15(20-5(2)17)12-7-3-6-8-9(7)13(15)11(8)14(18)10(6)12/h6-13H,3H2,1-2H3/t6-,7+,8+,9+,10+,11-,12-,13+/m1/s1
InChIKeyITQKYDIBXXYCQW-ZZNREVMMSA-N
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate with MolForge

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Related Compounds

[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 146031613
[(1R,2R,3S,5R,6R,8R,9S,10R,11R,12R)-7-oxo-1-hexacyclo[6.5.0.02,6.03,11.05,10.09,12]tridecanyl] acetate
CID 10538254
(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 146031272
(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786
(1'R,2'R,3'S,5'S,6'S,7'R,9'S,10'S)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 98083900
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
[(1S,2S,3S,5S,6S,7S,8R,9S,10R,11S)-7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 98117310
(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
CID 3094612
(1R,2S,3S,5R,6R,7R,9S,10R,11R)-11-(benzylamino)-11-hydroxypentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 10493090
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 146031405

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate?
The IUPAC name of [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate (CID 124919984) is [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate.
What is the SMILES notation for [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate?
The canonical SMILES for [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate is CC(=O)OC1(OC(C)=O)[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]4[C@H]3[C@@H]21.
What is the InChIKey of [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate?
The InChIKey is ITQKYDIBXXYCQW-ZZNREVMMSA-N. The full InChI is InChI=1S/C15H16O5/c1-4(16)19-15(20-5(2)17)12-7-3-6-8-9(7)13(15)11(8)14(18)10(6)12/h6-13H,3H2,1-2H3/t6-,7+,8+,9+,10+,11-,12-,13+/m1/s1.
What are the key properties of [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate?
[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate has a molecular weight of 276.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate is sourced from PubChem (CID 124919984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).