(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione

C15H18O3 — CID 10538381

IUPAC(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
SMILESC=C1COC(=O)[C@@]12C[C@H]1CC=C[C@@H](C)[C@@]1(C)C2=O
InChIInChI=1S/C15H18O3/c1-9-5-4-6-11-7-15(12(16)14(9,11)3)10(2)8-18-13(15)17/h4-5,9,11H,2,6-8H2,1,3H3/t9-,11-,14-,15+/m1/s1
InChIKeyMXQPVCQOJZROAN-VGKMCQHDSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

About (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione

(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione (PubChem CID 10538381) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
PubChem CID10538381
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione
SMILESC=C1COC(=O)[C@@]12C[C@H]1CC=C[C@@H](C)[C@@]1(C)C2=O
InChIInChI=1S/C15H18O3/c1-9-5-4-6-11-7-15(12(16)14(9,11)3)10(2)8-18-13(15)17/h4-5,9,11H,2,6-8H2,1,3H3/t9-,11-,14-,15+/m1/s1
InChIKeyMXQPVCQOJZROAN-VGKMCQHDSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The IUPAC name of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione (CID 10538381) is (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione.
What is the SMILES notation for (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The canonical SMILES for (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione is C=C1COC(=O)[C@@]12C[C@H]1CC=C[C@@H](C)[C@@]1(C)C2=O.
What is the InChIKey of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
The InChIKey is MXQPVCQOJZROAN-VGKMCQHDSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-5-4-6-11-7-15(12(16)14(9,11)3)10(2)8-18-13(15)17/h4-5,9,11H,2,6-8H2,1,3H3/t9-,11-,14-,15+/m1/s1.
What are the key properties of (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione?
(2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7R,7aS)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,7-tetrahydroindene-2,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 10538381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).