(1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione

C13H18O3 — CID 102473471

IUPAC(1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione
SMILESC[C@]12CC[C@H](C(=O)O1)[C@]21CCCCCC1=O
InChIInChI=1S/C13H18O3/c1-12-8-6-9(11(15)16-12)13(12)7-4-2-3-5-10(13)14/h9H,2-8H2,1H3/t9-,12-,13+/m1/s1
InChIKeyREGRFVCVYAARGW-WQAKAFBOSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds

About (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione

(1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione (PubChem CID 102473471) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione.

Molecular Properties

Compound Name(1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione
PubChem CID102473471
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione
SMILESC[C@]12CC[C@H](C(=O)O1)[C@]21CCCCCC1=O
InChIInChI=1S/C13H18O3/c1-12-8-6-9(11(15)16-12)13(12)7-4-2-3-5-10(13)14/h9H,2-8H2,1H3/t9-,12-,13+/m1/s1
InChIKeyREGRFVCVYAARGW-WQAKAFBOSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-4-methoxyspiro[4.6]undecan-11-one
CID 10726571
2,2-dimethoxycyclooctan-1-one
CID 54523284
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
(1R,5S)-4,4-diethyl-5,7,7-trimethyl-3,6-dioxabicyclo[3.2.2]nonan-2-one
CID 98102820
spiro[5.6]dodecane-5,12-dione
CID 534624
spiro[13.14]octacosan-28-one
CID 12738452
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
3-hydroxy-2,2-dimethylcyclooctan-1-one
CID 86182604
2-(hydroxymethyl)-2-methylcycloheptan-1-one
CID 11240623
4,4-dimethylcyclononan-1-one
CID 123139927

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione?
The IUPAC name of (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione (CID 102473471) is (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione.
What is the SMILES notation for (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione?
The canonical SMILES for (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione is C[C@]12CC[C@H](C(=O)O1)[C@]21CCCCCC1=O.
What is the InChIKey of (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione?
The InChIKey is REGRFVCVYAARGW-WQAKAFBOSA-N. The full InChI is InChI=1S/C13H18O3/c1-12-8-6-9(11(15)16-12)13(12)7-4-2-3-5-10(13)14/h9H,2-8H2,1H3/t9-,12-,13+/m1/s1.
What are the key properties of (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione?
(1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione has a molecular weight of 222.28 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-1-methylspiro[2-oxabicyclo[2.2.1]heptane-7,2'-cycloheptane]-1',3-dione is sourced from PubChem (CID 102473471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).