(1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one

C13H20O2 — CID 134945905

IUPAC(1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one
SMILESC/C1=C2\CCC[C@H]2[C@H](C)OC(=O)CCC1
InChIInChI=1S/C13H20O2/c1-9-5-3-8-13(14)15-10(2)12-7-4-6-11(9)12/h10,12H,3-8H2,1-2H3/b11-9-/t10-,12-/m0/s1
InChIKeyAWPNLQOVLYUDDN-JHSTVQJJSA-N
MW208.30 g/mol
LogP3.22
Rot. Bonds

About (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one

(1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one (PubChem CID 134945905) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one.

Molecular Properties

Compound Name(1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one
PubChem CID134945905
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one
SMILESC/C1=C2\CCC[C@H]2[C@H](C)OC(=O)CCC1
InChIInChI=1S/C13H20O2/c1-9-5-3-8-13(14)15-10(2)12-7-4-6-11(9)12/h10,12H,3-8H2,1-2H3/b11-9-/t10-,12-/m0/s1
InChIKeyAWPNLQOVLYUDDN-JHSTVQJJSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one with MolForge

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Related Compounds

Trans-eldanolide
CID 11008321
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cis-Eldanolide
CID 11789602
Methyl 2-propan-2-ylidenecyclopentane-1-carboxylate
CID 13757431
trans-3,7-Dimethyl-6-octen-4-olide
CID 10931825
Ethyl (2R)-2-methyl-5-(propan-2-ylidene)cyclopentane-1-carboxylate
CID 11830361
cis-3,7-Dimethyl-6-octen-4-olide
CID 13367846
Ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 14066616
Ethyl 3,4-dimethylcyclopent-3-enecarboxylate
CID 53989981
Isopropyl 3,7-dimethyloct-6-enoate
CID 3015311
2-(2',3',4',5'-Tetraethylcyclopentadienyl)-acetic acid ethyl ester
CID 11108233
(3S,3aR,7aS)-3-ethyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 12164544

Frequently Asked Questions

What is the IUPAC name of (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one?
The IUPAC name of (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one (CID 134945905) is (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one.
What is the SMILES notation for (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one?
The canonical SMILES for (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one is C/C1=C2\CCC[C@H]2[C@H](C)OC(=O)CCC1.
What is the InChIKey of (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one?
The InChIKey is AWPNLQOVLYUDDN-JHSTVQJJSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-5-3-8-13(14)15-10(2)12-7-4-6-11(9)12/h10,12H,3-8H2,1-2H3/b11-9-/t10-,12-/m0/s1.
What are the key properties of (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one?
(1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one has a molecular weight of 208.30 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7Z,10aR)-1,7-dimethyl-1,4,5,6,8,9,10,10a-octahydrocyclopenta[c]oxonin-3-one is sourced from PubChem (CID 134945905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).