(3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one

C12H18O2 — CID 10997899

IUPAC(3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one
SMILESCO[C@@H]1CC[C@H]2CC/C=C\C(=O)C[C@H]21
InChIInChI=1S/C12H18O2/c1-14-12-7-6-9-4-2-3-5-10(13)8-11(9)12/h3,5,9,11-12H,2,4,6-8H2,1H3/b5-3-/t9-,11-,12-/m1/s1
InChIKeyIZIDWBCOQBQWDU-DZKLEINKSA-N
MW194.27 g/mol
LogP2.34
Rot. Bonds1

About (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one

(3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one (PubChem CID 10997899) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one.

Molecular Properties

Compound Name(3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one
PubChem CID10997899
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one
SMILESCO[C@@H]1CC[C@H]2CC/C=C\C(=O)C[C@H]21
InChIInChI=1S/C12H18O2/c1-14-12-7-6-9-4-2-3-5-10(13)8-11(9)12/h3,5,9,11-12H,2,4,6-8H2,1H3/b5-3-/t9-,11-,12-/m1/s1
InChIKeyIZIDWBCOQBQWDU-DZKLEINKSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one with MolForge

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Related Compounds

(3aR,4R,6aR)-4-(4-fluoro-4-methyl-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558945
4-[(E)-4-fluoro-4-methyl-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70558947
(3aR,4R,6aR)-4-(4-fluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 88734436
4-[(E)-4-fluoro-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 88734437
4-(4,4-Difluoro-3-oxooct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 123636657
(4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl) acetate
CID 14044849
[(1R,3aS,6aS)-4-oxo-2,3,3a,6a-tetrahydro-1H-pentalen-1-yl] acetate
CID 14044850
2-[(E)-but-2-enyl]-3-(hexoxymethyl)cyclopentan-1-one
CID 21511404
(1S,5R,6R)-6-[(E)-3-oxo-1-octen-6-ynyl]-2-oxabicyclo[3,3,0]octan-3-one
CID 22813129
(3aR,4R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22813141
2-But-2-enyl-3-(hexoxymethyl)cyclopentan-1-one
CID 54376616
(3aR,4R,6aS)-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57009119

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
The IUPAC name of (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one (CID 10997899) is (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one.
What is the SMILES notation for (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
The canonical SMILES for (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one is CO[C@@H]1CC[C@H]2CC/C=C\C(=O)C[C@H]21.
What is the InChIKey of (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
The InChIKey is IZIDWBCOQBQWDU-DZKLEINKSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-12-7-6-9-4-2-3-5-10(13)8-11(9)12/h3,5,9,11-12H,2,4,6-8H2,1H3/b5-3-/t9-,11-,12-/m1/s1.
What are the key properties of (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one?
(3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6Z,9aR)-3-methoxy-1,2,3,3a,4,8,9,9a-octahydrocyclopenta[8]annulen-5-one is sourced from PubChem (CID 10997899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).