(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one

C15H20O2 — CID 57408403

IUPAC(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one
SMILESC[C@H]1C=C2C=C[C@H](C)[C@]3(CCC(=O)O3)[C@H]2CC1
InChIInChI=1S/C15H20O2/c1-10-3-6-13-12(9-10)5-4-11(2)15(13)8-7-14(16)17-15/h4-5,9-11,13H,3,6-8H2,1-2H3/t10-,11+,13+,15-/m1/s1
InChIKeyXIZPBKMZTBITPA-REJLFOLJSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one

(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one (PubChem CID 57408403) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one
PubChem CID57408403
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one
SMILESC[C@H]1C=C2C=C[C@H](C)[C@]3(CCC(=O)O3)[C@H]2CC1
InChIInChI=1S/C15H20O2/c1-10-3-6-13-12(9-10)5-4-11(2)15(13)8-7-14(16)17-15/h4-5,9-11,13H,3,6-8H2,1-2H3/t10-,11+,13+,15-/m1/s1
InChIKeyXIZPBKMZTBITPA-REJLFOLJSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
The IUPAC name of (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one (CID 57408403) is (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one.
What is the SMILES notation for (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
The canonical SMILES for (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one is C[C@H]1C=C2C=C[C@H](C)[C@]3(CCC(=O)O3)[C@H]2CC1.
What is the InChIKey of (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
The InChIKey is XIZPBKMZTBITPA-REJLFOLJSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-3-6-13-12(9-10)5-4-11(2)15(13)8-7-14(16)17-15/h4-5,9-11,13H,3,6-8H2,1-2H3/t10-,11+,13+,15-/m1/s1.
What are the key properties of (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one?
(3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8R,8aS)-3,7-dimethylspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-one is sourced from PubChem (CID 57408403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).