[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C37H48O5 — CID 67351778

IUPAC[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(OC(=O)C=Cc3ccc(O)c(O)c3)c(C)c(C)c2O1
InChIInChI=1S/C37H48O5/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-21-37(7)22-20-31-24-34(28(5)29(6)36(31)42-37)41-35(40)19-17-30-16-18-32(38)33(39)23-30/h11,13,15-19,23-24,38-39H,8-10,12,14,20-22H2,1-7H3/t37-/m1/s1
InChIKeyZPBJHWPADLSVOX-DIPNUNPCSA-N
MW572.79 g/mol
LogP9.62
Rot. Bonds12

About [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 67351778) has the molecular formula C37H48O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID67351778
Molecular FormulaC37H48O5
Molecular Weight572.79 g/mol
Exact Mass572.35
IUPAC Name[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(OC(=O)C=Cc3ccc(O)c(O)c3)c(C)c(C)c2O1
InChIInChI=1S/C37H48O5/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-21-37(7)22-20-31-24-34(28(5)29(6)36(31)42-37)41-35(40)19-17-30-16-18-32(38)33(39)23-30/h11,13,15-19,23-24,38-39H,8-10,12,14,20-22H2,1-7H3/t37-/m1/s1
InChIKeyZPBJHWPADLSVOX-DIPNUNPCSA-N
XLogP9.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 67351778) is [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)CCc2cc(OC(=O)C=Cc3ccc(O)c(O)c3)c(C)c(C)c2O1.
What is the InChIKey of [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is ZPBJHWPADLSVOX-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H48O5/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-21-37(7)22-20-31-24-34(28(5)29(6)36(31)42-37)41-35(40)19-17-30-16-18-32(38)33(39)23-30/h11,13,15-19,23-24,38-39H,8-10,12,14,20-22H2,1-7H3/t37-/m1/s1.
What are the key properties of [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 572.79 g/mol, XLogP of 9.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 67351778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).