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

C21H30O5 — CID 75232135

IUPAC(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate
SMILESC=C(C)C1CC(OC(=O)C(C)C)C2(C1)C(C)=CC(=O)C(OC(C)=O)C2C
InChIInChI=1S/C21H30O5/c1-11(2)16-9-18(26-20(24)12(3)4)21(10-16)13(5)8-17(23)19(14(21)6)25-15(7)22/h8,12,14,16,18-19H,1,9-10H2,2-7H3
InChIKeyGXNMXQLIPGCRBF-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.62
Rot. Bonds4

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

(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate (PubChem CID 75232135) has the molecular formula C21H30O5 and a molecular weight of 362.47 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) 2-methylpropanoate.

Molecular Properties

Compound Name(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate
PubChem CID75232135
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate
SMILESC=C(C)C1CC(OC(=O)C(C)C)C2(C1)C(C)=CC(=O)C(OC(C)=O)C2C
InChIInChI=1S/C21H30O5/c1-11(2)16-9-18(26-20(24)12(3)4)21(10-16)13(5)8-17(23)19(14(21)6)25-15(7)22/h8,12,14,16,18-19H,1,9-10H2,2-7H3
InChIKeyGXNMXQLIPGCRBF-UHFFFAOYSA-N
XLogP3.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.62
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) 2-methylpropanoate?
The IUPAC name of (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate (CID 75232135) is (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate.
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) 2-methylpropanoate?
The canonical SMILES for (7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate is C=C(C)C1CC(OC(=O)C(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) 2-methylpropanoate?
The InChIKey is GXNMXQLIPGCRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(2)16-9-18(26-20(24)12(3)4)21(10-16)13(5)8-17(23)19(14(21)6)25-15(7)22/h8,12,14,16,18-19H,1,9-10H2,2-7H3.
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) 2-methylpropanoate?
(7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl) 2-methylpropanoate has a molecular weight of 362.47 g/mol, XLogP of 3.62, 4 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) 2-methylpropanoate is sourced from PubChem (CID 75232135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).