(8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione

C14H16O3 — CID 23651021

IUPAC(8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione
SMILESCC1=CC=C2CCCC(=O)[C@@H]2[C@]12CCOC2=O
InChIInChI=1S/C14H16O3/c1-9-5-6-10-3-2-4-11(15)12(10)14(9)7-8-17-13(14)16/h5-6,12H,2-4,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyJSHMSSIRDXAJLY-OCCSQVGLSA-N
MW232.28 g/mol
LogP2.18
Rot. Bonds

About (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione

(8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione (PubChem CID 23651021) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione
PubChem CID23651021
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione
SMILESCC1=CC=C2CCCC(=O)[C@@H]2[C@]12CCOC2=O
InChIInChI=1S/C14H16O3/c1-9-5-6-10-3-2-4-11(15)12(10)14(9)7-8-17-13(14)16/h5-6,12H,2-4,7-8H2,1H3/t12-,14+/m1/s1
InChIKeyJSHMSSIRDXAJLY-OCCSQVGLSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione with MolForge

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Related Compounds

3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
(5R,10R)-10-methyl-2-oxa-9-azaspiro[4.5]decan-1-one
CID 97305435
11-methyltricyclo[5.4.0.02,11]undec-7-en-3-one
CID 14017052
3,3-bis(4-methylphenyl)oxolan-2-one
CID 66730167
3,3-bis(sulfanyl)oxepan-2-one
CID 87857220
(3S)-3-bromo-3-methyloxolan-2-one
CID 15939456
(5S)-9,9-dimethyl-8-methylidene-2-oxaspiro[4.4]nonan-1-one
CID 10866939
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
CID 150459671
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
7-methyl-3a,4,5,6,9,10-hexahydro-3H-benzo[h][2]benzofuran-1,8-dione
CID 12935697
(3R)-3-methyl-2-oxooxolane-3-carbaldehyde
CID 95003018
(3R)-3-hydroxy-3-methyloxan-2-one
CID 122221331

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione?
The IUPAC name of (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione (CID 23651021) is (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione.
What is the SMILES notation for (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione?
The canonical SMILES for (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione is CC1=CC=C2CCCC(=O)[C@@H]2[C@]12CCOC2=O.
What is the InChIKey of (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione?
The InChIKey is JSHMSSIRDXAJLY-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-5-6-10-3-2-4-11(15)12(10)14(9)7-8-17-13(14)16/h5-6,12H,2-4,7-8H2,1H3/t12-,14+/m1/s1.
What are the key properties of (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione?
(8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione has a molecular weight of 232.28 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-7-methylspiro[2,3,4,8a-tetrahydronaphthalene-8,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 23651021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).