[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate

C24H28O5 — CID 155560813

IUPAC[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
SMILESC=CC1=CC2=CC(=O)[C@](C)(OC(=O)/C=C/C(C)=C/[C@@H](C)CCCC)C(=O)C2=CO1
InChIInChI=1S/C24H28O5/c1-6-8-9-16(3)12-17(4)10-11-22(26)29-24(5)21(25)14-18-13-19(7-2)28-15-20(18)23(24)27/h7,10-16H,2,6,8-9H2,1,3-5H3/b11-10+,17-12+/t16-,24-/m0/s1
InChIKeyWZBURYXQJPVWJJ-WTSACNSVSA-N
MW396.48 g/mol
LogP4.68
Rot. Bonds8

About [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate

[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate (PubChem CID 155560813) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate.

Molecular Properties

Compound Name[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
PubChem CID155560813
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
SMILESC=CC1=CC2=CC(=O)[C@](C)(OC(=O)/C=C/C(C)=C/[C@@H](C)CCCC)C(=O)C2=CO1
InChIInChI=1S/C24H28O5/c1-6-8-9-16(3)12-17(4)10-11-22(26)29-24(5)21(25)14-18-13-19(7-2)28-15-20(18)23(24)27/h7,10-16H,2,6,8-9H2,1,3-5H3/b11-10+,17-12+/t16-,24-/m0/s1
InChIKeyWZBURYXQJPVWJJ-WTSACNSVSA-N
XLogP4.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate?
The IUPAC name of [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate (CID 155560813) is [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate.
What is the SMILES notation for [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate?
The canonical SMILES for [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate is C=CC1=CC2=CC(=O)[C@](C)(OC(=O)/C=C/C(C)=C/[C@@H](C)CCCC)C(=O)C2=CO1.
What is the InChIKey of [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate?
The InChIKey is WZBURYXQJPVWJJ-WTSACNSVSA-N. The full InChI is InChI=1S/C24H28O5/c1-6-8-9-16(3)12-17(4)10-11-22(26)29-24(5)21(25)14-18-13-19(7-2)28-15-20(18)23(24)27/h7,10-16H,2,6,8-9H2,1,3-5H3/b11-10+,17-12+/t16-,24-/m0/s1.
What are the key properties of [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate?
[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate has a molecular weight of 396.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate is sourced from PubChem (CID 155560813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).