[(2S,4R,5R,6S,7R)-7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate

C21H30O5 — CID 46850441

IUPAC[(2S,4R,5R,6S,7R)-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)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C
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/t14-,16-,18-,19-,21+/m1/s1
InChIKeyGXNMXQLIPGCRBF-DDAMMTDISA-N
MW362.47 g/mol
LogP3.62
Rot. Bonds4

About [(2S,4R,5R,6S,7R)-7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate

[(2S,4R,5R,6S,7R)-7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate (PubChem CID 46850441) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(2S,4R,5R,6S,7R)-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[(2S,4R,5R,6S,7R)-7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate
PubChem CID46850441
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(2S,4R,5R,6S,7R)-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)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C
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/t14-,16-,18-,19-,21+/m1/s1
InChIKeyGXNMXQLIPGCRBF-DDAMMTDISA-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 [(2S,4R,5R,6S,7R)-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 [(2S,4R,5R,6S,7R)-7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate (CID 46850441) is [(2S,4R,5R,6S,7R)-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 [(2S,4R,5R,6S,7R)-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 [(2S,4R,5R,6S,7R)-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)[C@@H]1C[C@@H](OC(=O)C(C)C)[C@@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C.
What is the InChIKey of [(2S,4R,5R,6S,7R)-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-DDAMMTDISA-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/t14-,16-,18-,19-,21+/m1/s1.
What are the key properties of [(2S,4R,5R,6S,7R)-7-acetyloxy-6,10-dimethyl-8-oxo-2-prop-1-en-2-ylspiro[4.5]dec-9-en-4-yl] 2-methylpropanoate?
[(2S,4R,5R,6S,7R)-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 [(2S,4R,5R,6S,7R)-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 46850441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).