methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate

C29H44O4 — CID 164620012

IUPACmethyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate
SMILESCOC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1
InChIInChI=1S/C29H44O4/c1-21(13-9-15-23(3)28(30)32-7)11-8-12-22(2)14-10-17-29(5)18-16-25-20-26(31-6)19-24(4)27(25)33-29/h11,14,19-20,23H,8-10,12-13,15-18H2,1-7H3/b21-11+,22-14+/t23?,29-/m1/s1
InChIKeyRYQLOXSFWZRULL-PUNRVBMASA-N
MW456.67 g/mol
LogP7.52
Rot. Bonds12

About methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate

methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate (PubChem CID 164620012) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate
PubChem CID164620012
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Namemethyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate
SMILESCOC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1
InChIInChI=1S/C29H44O4/c1-21(13-9-15-23(3)28(30)32-7)11-8-12-22(2)14-10-17-29(5)18-16-25-20-26(31-6)19-24(4)27(25)33-29/h11,14,19-20,23H,8-10,12-13,15-18H2,1-7H3/b21-11+,22-14+/t23?,29-/m1/s1
InChIKeyRYQLOXSFWZRULL-PUNRVBMASA-N
XLogP7.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
The IUPAC name of methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate (CID 164620012) is methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate.
What is the SMILES notation for methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
The canonical SMILES for methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate is COC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC)cc(C)c2O1.
What is the InChIKey of methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
The InChIKey is RYQLOXSFWZRULL-PUNRVBMASA-N. The full InChI is InChI=1S/C29H44O4/c1-21(13-9-15-23(3)28(30)32-7)11-8-12-22(2)14-10-17-29(5)18-16-25-20-26(31-6)19-24(4)27(25)33-29/h11,14,19-20,23H,8-10,12-13,15-18H2,1-7H3/b21-11+,22-14+/t23?,29-/m1/s1.
What are the key properties of methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate?
methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate has a molecular weight of 456.67 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10E)-13-[(2R)-6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-6,10-dienoate is sourced from PubChem (CID 164620012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).