[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate

C19H26O5 — CID 15378278

IUPAC[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC[C@@]2(C(=C(C)C)C(=O)C[C@H]2C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O5/c1-10(2)16-15(22)9-12(4)19(16)8-7-11(3)17(23-13(5)20)18(19)24-14(6)21/h7,12,17-18H,8-9H2,1-6H3/t12-,17-,18-,19-/m1/s1
InChIKeyKTPMGTIXJWEUNR-HAFFEQERSA-N
MW334.41 g/mol
LogP3.13
Rot. Bonds2

About [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate

[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate (PubChem CID 15378278) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate
PubChem CID15378278
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=CC[C@@]2(C(=C(C)C)C(=O)C[C@H]2C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26O5/c1-10(2)16-15(22)9-12(4)19(16)8-7-11(3)17(23-13(5)20)18(19)24-14(6)21/h7,12,17-18H,8-9H2,1-6H3/t12-,17-,18-,19-/m1/s1
InChIKeyKTPMGTIXJWEUNR-HAFFEQERSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate?
The IUPAC name of [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate (CID 15378278) is [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate.
What is the SMILES notation for [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate?
The canonical SMILES for [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate is CC(=O)O[C@@H]1C(C)=CC[C@@]2(C(=C(C)C)C(=O)C[C@H]2C)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate?
The InChIKey is KTPMGTIXJWEUNR-HAFFEQERSA-N. The full InChI is InChI=1S/C19H26O5/c1-10(2)16-15(22)9-12(4)19(16)8-7-11(3)17(23-13(5)20)18(19)24-14(6)21/h7,12,17-18H,8-9H2,1-6H3/t12-,17-,18-,19-/m1/s1.
What are the key properties of [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate?
[(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate has a molecular weight of 334.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9R,10S)-10-acetyloxy-1,8-dimethyl-3-oxo-4-propan-2-ylidenespiro[4.5]dec-7-en-9-yl] acetate is sourced from PubChem (CID 15378278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).