(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine

C39H55NO4 — CID 71571255

IUPAC(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCOc1ccc(CCN2COc3cc(C)c4c(c3C2)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O4)cc1OC
InChIInChI=1S/C39H55NO4/c1-28(2)12-9-13-29(3)14-10-15-30(4)16-11-21-39(6)22-19-33-34-26-40(27-43-36(34)24-31(5)38(33)44-39)23-20-32-17-18-35(41-7)37(25-32)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
InChIKeyOCVPYWSFODIXTO-ARAFEZKFSA-N
MW601.87 g/mol
LogP9.69
Rot. Bonds14

About (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine

(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (PubChem CID 71571255) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine.

Molecular Properties

Compound Name(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
PubChem CID71571255
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Name(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCOc1ccc(CCN2COc3cc(C)c4c(c3C2)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O4)cc1OC
InChIInChI=1S/C39H55NO4/c1-28(2)12-9-13-29(3)14-10-15-30(4)16-11-21-39(6)22-19-33-34-26-40(27-43-36(34)24-31(5)38(33)44-39)23-20-32-17-18-35(41-7)37(25-32)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
InChIKeyOCVPYWSFODIXTO-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'}

Analyze (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
The IUPAC name of (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (CID 71571255) is (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine.
What is the SMILES notation for (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
The canonical SMILES for (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is COc1ccc(CCN2COc3cc(C)c4c(c3C2)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O4)cc1OC.
What is the InChIKey of (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
The InChIKey is OCVPYWSFODIXTO-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)22-19-33-34-26-40(27-43-36(34)24-31(5)38(33)44-39)23-20-32-17-18-35(41-7)37(25-32)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 (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine?
(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][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 (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is sourced from PubChem (CID 71571255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).