methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate

C26H36O4 — CID 162815859

IUPACmethyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate
SMILESCOC(=O)C=CC(C)=CC(C)=CC1C(CC(C)O)=C(C)C=C2CC(C)C(=O)C(C)C21
InChIInChI=1S/C26H36O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18-20,23,25,27H,13-14H2,1-7H3
InChIKeyCJDQRZHRJWJAGG-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.11
Rot. Bonds6

About methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate

methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate (PubChem CID 162815859) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate
PubChem CID162815859
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Namemethyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate
SMILESCOC(=O)C=CC(C)=CC(C)=CC1C(CC(C)O)=C(C)C=C2CC(C)C(=O)C(C)C21
InChIInChI=1S/C26H36O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18-20,23,25,27H,13-14H2,1-7H3
InChIKeyCJDQRZHRJWJAGG-UHFFFAOYSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate?
The IUPAC name of methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate (CID 162815859) is methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate?
The canonical SMILES for methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate is COC(=O)C=CC(C)=CC(C)=CC1C(CC(C)O)=C(C)C=C2CC(C)C(=O)C(C)C21.
What is the InChIKey of methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate?
The InChIKey is CJDQRZHRJWJAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18-20,23,25,27H,13-14H2,1-7H3.
What are the key properties of methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate?
methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate has a molecular weight of 412.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(2-hydroxypropyl)-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate is sourced from PubChem (CID 162815859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).