(1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one

C14H18O2 — CID 177410419

IUPAC(1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one
SMILESO=C1[C@H]2[C@H]3CCCC[C@H]3C[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H18O2/c15-14-10-7-8-3-1-2-4-9(8)13(14)12-6-5-11(10)16-12/h5-6,8-13H,1-4,7H2/t8-,9-,10+,11+,12-,13-/m0/s1
InChIKeyDNZIDEQRJLBLNO-ZJJIEKDWSA-N
MW218.30 g/mol
LogP2.34
Rot. Bonds

About (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one

(1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one (PubChem CID 177410419) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one.

Molecular Properties

Compound Name(1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one
PubChem CID177410419
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one
SMILESO=C1[C@H]2[C@H]3CCCC[C@H]3C[C@@H]1[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H18O2/c15-14-10-7-8-3-1-2-4-9(8)13(14)12-6-5-11(10)16-12/h5-6,8-13H,1-4,7H2/t8-,9-,10+,11+,12-,13-/m0/s1
InChIKeyDNZIDEQRJLBLNO-ZJJIEKDWSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one with MolForge

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Related Compounds

Isoversiol E
CID 139589749
Zosteropenilline B
CID 139590438
Zosteropenilline C
CID 139590439
Zosteropenilline D
CID 139590440
(2R,6S)-2,6-dimethyl-15-oxatetracyclo[7.4.1.110,13.02,7]pentadeca-7,11-dien-14-one
CID 162399957
1-Methyl-7-propan-2-yl-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
CID 14713356
(8R,9S,10R,13S,14S,17S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 56992095
1,3,4,4a,4b,5,6,6a,7,9,10,10a-Dodecahydronaphtho[2,1-f]isochromen-8-one
CID 91440841
3-Oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 140617704
2,2-Dimethylpropane;12-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;methoxymethane
CID 144207178
(8R,9S,10R,13S,14S)-13-methyl-3',11-dimethylidenespiro[2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-one
CID 173303173
(1S,9S)-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11171304

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one?
The IUPAC name of (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one (CID 177410419) is (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one.
What is the SMILES notation for (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one?
The canonical SMILES for (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one is O=C1[C@H]2[C@H]3CCCC[C@H]3C[C@@H]1[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one?
The InChIKey is DNZIDEQRJLBLNO-ZJJIEKDWSA-N. The full InChI is InChI=1S/C14H18O2/c15-14-10-7-8-3-1-2-4-9(8)13(14)12-6-5-11(10)16-12/h5-6,8-13H,1-4,7H2/t8-,9-,10+,11+,12-,13-/m0/s1.
What are the key properties of (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one?
(1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one has a molecular weight of 218.30 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,9R,10R,13S)-15-oxatetracyclo[7.4.1.110,13.02,7]pentadec-11-en-14-one is sourced from PubChem (CID 177410419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).