(1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one

C12H18O2 — CID 102475545

IUPAC(1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one
SMILESCCCCOC1C[C@@H]2CC(=O)C3C1[C@@H]32
InChIInChI=1S/C12H18O2/c1-2-3-4-14-9-6-7-5-8(13)11-10(7)12(9)11/h7,9-12H,2-6H2,1H3/t7-,9?,10+,11?,12?/m0/s1
InChIKeyYSVUGIHFOVFIBF-UFUGPDJQSA-N
MW194.27 g/mol
LogP2.03
Rot. Bonds4

About (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one

(1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one (PubChem CID 102475545) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one
PubChem CID102475545
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one
SMILESCCCCOC1C[C@@H]2CC(=O)C3C1[C@@H]32
InChIInChI=1S/C12H18O2/c1-2-3-4-14-9-6-7-5-8(13)11-10(7)12(9)11/h7,9-12H,2-6H2,1H3/t7-,9?,10+,11?,12?/m0/s1
InChIKeyYSVUGIHFOVFIBF-UFUGPDJQSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one with MolForge

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Related Compounds

(1S,2R,5S,6R,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one
CID 10654965
7-Butyl-5-methoxybicyclo[2.2.1]heptan-2-one
CID 12458710
(5-Oxo-2-tricyclo[4.2.1.03,7]nonanyl) 2-methylbutanoate
CID 21026986
(5-Oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate
CID 154612788
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10607514
(1S,2R,5S,6S,8S)-6-methoxy-6,8-dimethyltricyclo[3.3.0.02,8]octan-3-one
CID 10726064
4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 85204053
5-Methoxytricyclo[3.3.0.02,8]octan-3-one
CID 86120642
(2R,3aR,4R,5S,6aR)-4-methoxy-2,5-dimethylhexahydro-1(2H)-pentalenone
CID 95565423
1-(5-Methoxy-3-tricyclo[2.2.1.02,6]heptanyl)ethanone
CID 133666031

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one?
The IUPAC name of (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one (CID 102475545) is (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one.
What is the SMILES notation for (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one?
The canonical SMILES for (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one is CCCCOC1C[C@@H]2CC(=O)C3C1[C@@H]32.
What is the InChIKey of (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one?
The InChIKey is YSVUGIHFOVFIBF-UFUGPDJQSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-14-9-6-7-5-8(13)11-10(7)12(9)11/h7,9-12H,2-6H2,1H3/t7-,9?,10+,11?,12?/m0/s1.
What are the key properties of (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one?
(1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-butoxytricyclo[3.3.0.02,8]octan-3-one is sourced from PubChem (CID 102475545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).