(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine

C40H57NO4 — CID 71571254

IUPAC(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCOc1ccc(CCN2COc3c(C)c(C)c4c(c3C2)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O4)cc1OC
InChIInChI=1S/C40H57NO4/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-22-40(7)23-20-34-35-26-41(27-44-38(35)31(5)32(6)39(34)45-40)24-21-33-18-19-36(42-8)37(25-33)43-9/h13,15,17-19,25H,10-12,14,16,20-24,26-27H2,1-9H3/b29-15+,30-17+/t40-/m1/s1
InChIKeyPRXNNNVXRCQENY-FBIXEXFJSA-N
MW615.90 g/mol
LogP10.00
Rot. Bonds14

About (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,8-trimethyl-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]-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (PubChem CID 71571254) has the molecular formula C40H57NO4 and a molecular weight of 615.90 g/mol. Its IUPAC name is (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,8-trimethyl-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]-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
PubChem CID71571254
Molecular FormulaC40H57NO4
Molecular Weight615.90 g/mol
Exact Mass615.43
IUPAC Name(8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine
SMILESCOc1ccc(CCN2COc3c(C)c(C)c4c(c3C2)CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O4)cc1OC
InChIInChI=1S/C40H57NO4/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-22-40(7)23-20-34-35-26-41(27-44-38(35)31(5)32(6)39(34)45-40)24-21-33-18-19-36(42-8)37(25-33)43-9/h13,15,17-19,25H,10-12,14,16,20-24,26-27H2,1-9H3/b29-15+,30-17+/t40-/m1/s1
InChIKeyPRXNNNVXRCQENY-FBIXEXFJSA-N
XLogP10.00
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 510.00
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]-5,6,8-trimethyl-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]-5,6,8-trimethyl-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]-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine (CID 71571254) is (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,8-trimethyl-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]-5,6,8-trimethyl-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]-5,6,8-trimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazine is COc1ccc(CCN2COc3c(C)c(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]-5,6,8-trimethyl-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 PRXNNNVXRCQENY-FBIXEXFJSA-N. The full InChI is InChI=1S/C40H57NO4/c1-28(2)13-10-14-29(3)15-11-16-30(4)17-12-22-40(7)23-20-34-35-26-41(27-44-38(35)31(5)32(6)39(34)45-40)24-21-33-18-19-36(42-8)37(25-33)43-9/h13,15,17-19,25H,10-12,14,16,20-24,26-27H2,1-9H3/b29-15+,30-17+/t40-/m1/s1.
What are the key properties of (8R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,8-trimethyl-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]-5,6,8-trimethyl-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 615.90 g/mol, XLogP of 10.00, 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]-5,6,8-trimethyl-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 71571254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).