(1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one

C12H16O2 — CID 102577169

IUPAC(1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCC[C@H](C)COC1=C[C@@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C12H16O2/c1-3-8(2)7-14-11-6-9-4-5-10(13)12(9)11/h4-6,8-9,12H,3,7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyWMJHNKGDFMZTQA-HOTUBEGUSA-N
MW192.26 g/mol
LogP2.32
Rot. Bonds4

About (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one

(1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one (PubChem CID 102577169) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
PubChem CID102577169
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCC[C@H](C)COC1=C[C@@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C12H16O2/c1-3-8(2)7-14-11-6-9-4-5-10(13)12(9)11/h4-6,8-9,12H,3,7H2,1-2H3/t8-,9-,12+/m0/s1
InChIKeyWMJHNKGDFMZTQA-HOTUBEGUSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Ethoxy-spiro[3.4]octa-2,6-dien-1-one
CID 21919660
(1R,5R)-7-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 102577165
7-Methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936376
4,5-Dimethyl-3-(2-methylpropoxy)cyclopent-2-en-1-one
CID 20263850
4-Ethoxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one
CID 70540569
7-Methoxy-5-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one
CID 11480785
7-Ethoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 45090853
7-(2-Methylbutoxy)bicyclo[3.2.0]hepta-3,6-dien-2-one
CID 85778934
7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
CID 101012189
7-Propan-2-yloxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 101069563
(1S,5S)-7-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 102577164
(1R,5R)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
CID 102577167

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The IUPAC name of (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one (CID 102577169) is (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one.
What is the SMILES notation for (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The canonical SMILES for (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one is CC[C@H](C)COC1=C[C@@H]2C=CC(=O)[C@H]12.
What is the InChIKey of (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The InChIKey is WMJHNKGDFMZTQA-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-8(2)7-14-11-6-9-4-5-10(13)12(9)11/h4-6,8-9,12H,3,7H2,1-2H3/t8-,9-,12+/m0/s1.
What are the key properties of (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
(1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one is sourced from PubChem (CID 102577169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).