(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate

C22H32O5 — CID 75232208

IUPAC(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate
SMILESC=C(C)C1CC(OC(=O)CC(C)C)C2(C1)C(C)=CC(=O)C(OC(C)=O)C2C
InChIInChI=1S/C22H32O5/c1-12(2)8-20(25)27-19-10-17(13(3)4)11-22(19)14(5)9-18(24)21(15(22)6)26-16(7)23/h9,12,15,17,19,21H,3,8,10-11H2,1-2,4-7H3
InChIKeySTNSQOPWOKONNX-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.01
Rot. Bonds5

About (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate

(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate (PubChem CID 75232208) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate
PubChem CID75232208
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate
SMILESC=C(C)C1CC(OC(=O)CC(C)C)C2(C1)C(C)=CC(=O)C(OC(C)=O)C2C
InChIInChI=1S/C22H32O5/c1-12(2)8-20(25)27-19-10-17(13(3)4)11-22(19)14(5)9-18(24)21(15(22)6)26-16(7)23/h9,12,15,17,19,21H,3,8,10-11H2,1-2,4-7H3
InChIKeySTNSQOPWOKONNX-UHFFFAOYSA-N
XLogP4.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate?
The IUPAC name of (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate (CID 75232208) is (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate.
What is the SMILES notation for (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate?
The canonical SMILES for (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate is C=C(C)C1CC(OC(=O)CC(C)C)C2(C1)C(C)=CC(=O)C(OC(C)=O)C2C.
What is the InChIKey of (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate?
The InChIKey is STNSQOPWOKONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(2)8-20(25)27-19-10-17(13(3)4)11-22(19)14(5)9-18(24)21(15(22)6)26-16(7)23/h9,12,15,17,19,21H,3,8,10-11H2,1-2,4-7H3.
What are the key properties of (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate?
(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate has a molecular weight of 376.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 3-methylbutanoate is sourced from PubChem (CID 75232208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).