(5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione

C15H20O3 — CID 139044324

IUPAC(5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione
SMILESCC1=C2C(=O)[C@@]3(CC[C@H](C)[C@@H]2CC1=O)OC3(C)C
InChIInChI=1S/C15H20O3/c1-8-5-6-15(14(3,4)18-15)13(17)12-9(2)11(16)7-10(8)12/h8,10H,5-7H2,1-4H3/t8-,10-,15+/m0/s1
InChIKeyDZLDIABLYNOMCR-KPWYMIHSSA-N
MW248.32 g/mol
LogP2.44
Rot. Bonds

About (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione

(5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione (PubChem CID 139044324) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione.

Molecular Properties

Compound Name(5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione
PubChem CID139044324
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione
SMILESCC1=C2C(=O)[C@@]3(CC[C@H](C)[C@@H]2CC1=O)OC3(C)C
InChIInChI=1S/C15H20O3/c1-8-5-6-15(14(3,4)18-15)13(17)12-9(2)11(16)7-10(8)12/h8,10H,5-7H2,1-4H3/t8-,10-,15+/m0/s1
InChIKeyDZLDIABLYNOMCR-KPWYMIHSSA-N
XLogP2.44
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione?
The IUPAC name of (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione (CID 139044324) is (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione.
What is the SMILES notation for (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione?
The canonical SMILES for (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione is CC1=C2C(=O)[C@@]3(CC[C@H](C)[C@@H]2CC1=O)OC3(C)C.
What is the InChIKey of (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione?
The InChIKey is DZLDIABLYNOMCR-KPWYMIHSSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-5-6-15(14(3,4)18-15)13(17)12-9(2)11(16)7-10(8)12/h8,10H,5-7H2,1-4H3/t8-,10-,15+/m0/s1.
What are the key properties of (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione?
(5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione has a molecular weight of 248.32 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,8aS)-3,3',3',8-tetramethylspiro[6,7,8,8a-tetrahydro-1H-azulene-5,2'-oxirane]-2,4-dione is sourced from PubChem (CID 139044324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).