[(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

C15H16O3 — CID 10538254

IUPAC[(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
SMILESCC(=O)O[C@@]12C[C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@@H](C(=O)[C@@H]1[C@@H]3[C@H]64)[C@@H]52
InChIInChI=1S/C15H16O3/c1-4(16)18-15-3-7-8-6-2-5-9(8)10(7)13(15)14(17)11(5)12(6)15/h5-13H,2-3H2,1H3/t5-,6+,7-,8+,9-,10+,11-,12-,13+,15-/m1/s1
InChIKeyKZCFKSQGJVBATG-XPJZUARMSA-N
MW244.29 g/mol
LogP1.26
Rot. Bonds1

About [(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

[(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 (PubChem CID 10538254) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10538254
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name[(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
SMILESCC(=O)O[C@@]12C[C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@@H](C(=O)[C@@H]1[C@@H]3[C@H]64)[C@@H]52
InChIInChI=1S/C15H16O3/c1-4(16)18-15-3-7-8-6-2-5-9(8)10(7)13(15)14(17)11(5)12(6)15/h5-13H,2-3H2,1H3/t5-,6+,7-,8+,9-,10+,11-,12-,13+,15-/m1/s1
InChIKeyKZCFKSQGJVBATG-XPJZUARMSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze [(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 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,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
(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
(1R,2R,3R,5R,6S,7R,8R,9R,10S)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845168
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 18389734
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
(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
(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
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]12C[C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@@H](C(=O)[C@@H]1[C@@H]3[C@H]64)[C@@H]52.
What is the InChIKey of [(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?
The InChIKey is KZCFKSQGJVBATG-XPJZUARMSA-N. The full InChI is InChI=1S/C15H16O3/c1-4(16)18-15-3-7-8-6-2-5-9(8)10(7)13(15)14(17)11(5)12(6)15/h5-13H,2-3H2,1H3/t5-,6+,7-,8+,9-,10+,11-,12-,13+,15-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 244.29 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10538254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).