(1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one

C12H18O3 — CID 11020151

IUPAC(1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one
SMILESCO[C@H]1O[C@H]2C(=O)C(C)=C[C@@H]1[C@@H]2C(C)C
InChIInChI=1S/C12H18O3/c1-6(2)9-8-5-7(3)10(13)11(9)15-12(8)14-4/h5-6,8-9,11-12H,1-4H3/t8-,9+,11-,12+/m1/s1
InChIKeySRLXNAXMZWCEOV-DMWPJOQESA-N
MW210.27 g/mol
LogP1.78
Rot. Bonds2

About (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one

(1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one (PubChem CID 11020151) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one.

Molecular Properties

Compound Name(1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one
PubChem CID11020151
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one
SMILESCO[C@H]1O[C@H]2C(=O)C(C)=C[C@@H]1[C@@H]2C(C)C
InChIInChI=1S/C12H18O3/c1-6(2)9-8-5-7(3)10(13)11(9)15-12(8)14-4/h5-6,8-9,11-12H,1-4H3/t8-,9+,11-,12+/m1/s1
InChIKeySRLXNAXMZWCEOV-DMWPJOQESA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one with MolForge

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Related Compounds

(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11622651
4-(Diethoxymethyl)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CID 71321453
3-(4,6-Dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one
CID 123755519
(4R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606719
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 11117756
(4S,5S)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 11138842
(1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11701428
(1R,5R,7R,8S)-7-methoxy-3-methyl-8-(propan-2-yl)-6-oxabicyclo[3.2.1]oct-2-en-4-one
CID 11769754
(4R,5S)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15287259
7a-Methoxy-5-methyl-2,3,3a,4-tetrahydro-1-benzofuran-7-one
CID 21580201
(4S,5S)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 177627282

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one?
The IUPAC name of (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one (CID 11020151) is (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one.
What is the SMILES notation for (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one?
The canonical SMILES for (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one is CO[C@H]1O[C@H]2C(=O)C(C)=C[C@@H]1[C@@H]2C(C)C.
What is the InChIKey of (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one?
The InChIKey is SRLXNAXMZWCEOV-DMWPJOQESA-N. The full InChI is InChI=1S/C12H18O3/c1-6(2)9-8-5-7(3)10(13)11(9)15-12(8)14-4/h5-6,8-9,11-12H,1-4H3/t8-,9+,11-,12+/m1/s1.
What are the key properties of (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one?
(1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one has a molecular weight of 210.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S,8S)-7-methoxy-3-methyl-8-propan-2-yl-6-oxabicyclo[3.2.1]oct-2-en-4-one is sourced from PubChem (CID 11020151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).