(1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione

C19H24O4 — CID 118579642

IUPAC(1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione
SMILESC=C(C)C(=O)CC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](C)C=CC2=O
InChIInChI=1S/C19H24O4/c1-12(2)15(20)7-5-13(3)9-17-19(11-18(22)23-17)10-14(4)6-8-16(19)21/h6,8-9,14,17H,1,5,7,10-11H2,2-4H3/b13-9+/t14-,17-,19?/m1/s1
InChIKeyLJCSAWRVSSZSEV-MOMKSSJJSA-N
MW316.40 g/mol
LogP3.33
Rot. Bonds5

About (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione

(1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione (PubChem CID 118579642) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione.

Molecular Properties

Compound Name(1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione
PubChem CID118579642
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione
SMILESC=C(C)C(=O)CC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](C)C=CC2=O
InChIInChI=1S/C19H24O4/c1-12(2)15(20)7-5-13(3)9-17-19(11-18(22)23-17)10-14(4)6-8-16(19)21/h6,8-9,14,17H,1,5,7,10-11H2,2-4H3/b13-9+/t14-,17-,19?/m1/s1
InChIKeyLJCSAWRVSSZSEV-MOMKSSJJSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione?
The IUPAC name of (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione (CID 118579642) is (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione.
What is the SMILES notation for (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione?
The canonical SMILES for (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione is C=C(C)C(=O)CC/C(C)=C/[C@H]1OC(=O)CC12C[C@H](C)C=CC2=O.
What is the InChIKey of (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione?
The InChIKey is LJCSAWRVSSZSEV-MOMKSSJJSA-N. The full InChI is InChI=1S/C19H24O4/c1-12(2)15(20)7-5-13(3)9-17-19(11-18(22)23-17)10-14(4)6-8-16(19)21/h6,8-9,14,17H,1,5,7,10-11H2,2-4H3/b13-9+/t14-,17-,19?/m1/s1.
What are the key properties of (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione?
(1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione has a molecular weight of 316.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-9-methyl-2-oxaspiro[4.5]dec-7-ene-3,6-dione is sourced from PubChem (CID 118579642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).