(7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine

C39H55NO4 — CID 71571256

IUPAC(7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine
SMILESCOc1ccc(CCN2COc3cc4c(c(C)c3C2)O[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC4)cc1OC
InChIInChI=1S/C39H55NO4/c1-28(2)12-9-13-29(3)14-10-15-30(4)16-11-21-39(6)22-19-33-25-36-34(31(5)38(33)44-39)26-40(27-43-36)23-20-32-17-18-35(41-7)37(24-32)42-8/h12,14,16-18,24-25H,9-11,13,15,19-23,26-27H2,1-8H3/b29-14+,30-16+/t39-/m1/s1
InChIKeyNHISQXFZEQCLDC-ARAFEZKFSA-N
MW601.87 g/mol
LogP9.69
Rot. Bonds14

About (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine

(7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine (PubChem CID 71571256) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine.

Molecular Properties

Compound Name(7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine
PubChem CID71571256
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Name(7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine
SMILESCOc1ccc(CCN2COc3cc4c(c(C)c3C2)O[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC4)cc1OC
InChIInChI=1S/C39H55NO4/c1-28(2)12-9-13-29(3)14-10-15-30(4)16-11-21-39(6)22-19-33-25-36-34(31(5)38(33)44-39)26-40(27-43-36)23-20-32-17-18-35(41-7)37(24-32)42-8/h12,14,16-18,24-25H,9-11,13,15,19-23,26-27H2,1-8H3/b29-14+,30-16+/t39-/m1/s1
InChIKeyNHISQXFZEQCLDC-ARAFEZKFSA-N
XLogP9.69
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine?
The IUPAC name of (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine (CID 71571256) is (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine.
What is the SMILES notation for (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine?
The canonical SMILES for (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine is COc1ccc(CCN2COc3cc4c(c(C)c3C2)O[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC4)cc1OC.
What is the InChIKey of (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine?
The InChIKey is NHISQXFZEQCLDC-ARAFEZKFSA-N. The full InChI is InChI=1S/C39H55NO4/c1-28(2)12-9-13-29(3)14-10-15-30(4)16-11-21-39(6)22-19-33-25-36-34(31(5)38(33)44-39)26-40(27-43-36)23-20-32-17-18-35(41-7)37(24-32)42-8/h12,14,16-18,24-25H,9-11,13,15,19-23,26-27H2,1-8H3/b29-14+,30-16+/t39-/m1/s1.
What are the key properties of (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine?
(7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine has a molecular weight of 601.87 g/mol, XLogP of 9.69, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-7-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,4,8,9-tetrahydropyrano[2,3-g][1,3]benzoxazine is sourced from PubChem (CID 71571256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).