[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate

C17H24O3 — CID 101371654

IUPAC[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C17H24O3/c1-10(2)14-6-7-17(9-14)11(3)8-15(19)16(12(17)4)20-13(5)18/h8,12,14,16H,1,6-7,9H2,2-5H3/t12-,14-,16-,17-/m1/s1
InChIKeyMBYMPIVTBYFYFY-ODVANORSSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds2

About [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate

[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate (PubChem CID 101371654) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate
PubChem CID101371654
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C17H24O3/c1-10(2)14-6-7-17(9-14)11(3)8-15(19)16(12(17)4)20-13(5)18/h8,12,14,16H,1,6-7,9H2,2-5H3/t12-,14-,16-,17-/m1/s1
InChIKeyMBYMPIVTBYFYFY-ODVANORSSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate?
The IUPAC name of [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate (CID 101371654) is [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate.
What is the SMILES notation for [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate?
The canonical SMILES for [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate is C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C.
What is the InChIKey of [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate?
The InChIKey is MBYMPIVTBYFYFY-ODVANORSSA-N. The full InChI is InChI=1S/C17H24O3/c1-10(2)14-6-7-17(9-14)11(3)8-15(19)16(12(17)4)20-13(5)18/h8,12,14,16H,1,6-7,9H2,2-5H3/t12-,14-,16-,17-/m1/s1.
What are the key properties of [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate?
[(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S,7R)-6,10-dimethyl-8-oxo-3-prop-1-en-2-ylspiro[4.5]dec-9-en-7-yl] acetate is sourced from PubChem (CID 101371654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).