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

C37H51NO3 — CID 71568947

IUPAC4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCc1ccc(O)cc1)C3
InChIInChI=1S/C37H51NO3/c1-27(2)10-7-11-28(3)12-8-13-29(4)14-9-21-37(6)22-19-33-34-25-38(23-20-31-15-17-32(39)18-16-31)26-40-35(34)24-30(5)36(33)41-37/h10,12,14-18,24,39H,7-9,11,13,19-23,25-26H2,1-6H3/b28-12+,29-14+/t37-/m1/s1
InChIKeyVFISXNLCGJWOBC-AINUZZEPSA-N
MW557.82 g/mol
LogP9.38
Rot. Bonds12

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

4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol (PubChem CID 71568947) has the molecular formula C37H51NO3 and a molecular weight of 557.82 g/mol. Its IUPAC name is 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol
PubChem CID71568947
Molecular FormulaC37H51NO3
Molecular Weight557.82 g/mol
Exact Mass557.39
IUPAC Name4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCc1ccc(O)cc1)C3
InChIInChI=1S/C37H51NO3/c1-27(2)10-7-11-28(3)12-8-13-29(4)14-9-21-37(6)22-19-33-34-25-38(23-20-31-15-17-32(39)18-16-31)26-40-35(34)24-30(5)36(33)41-37/h10,12,14-18,24,39H,7-9,11,13,19-23,25-26H2,1-6H3/b28-12+,29-14+/t37-/m1/s1
InChIKeyVFISXNLCGJWOBC-AINUZZEPSA-N
XLogP9.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?
The IUPAC name of 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol (CID 71568947) is 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(CCc1ccc(O)cc1)C3.
What is the InChIKey of 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?
The InChIKey is VFISXNLCGJWOBC-AINUZZEPSA-N. The full InChI is InChI=1S/C37H51NO3/c1-27(2)10-7-11-28(3)12-8-13-29(4)14-9-21-37(6)22-19-33-34-25-38(23-20-31-15-17-32(39)18-16-31)26-40-35(34)24-30(5)36(33)41-37/h10,12,14-18,24,39H,7-9,11,13,19-23,25-26H2,1-6H3/b28-12+,29-14+/t37-/m1/s1.
What are the key properties of 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol?
4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol has a molecular weight of 557.82 g/mol, XLogP of 9.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8R)-6,8-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3,9,10-tetrahydropyrano[3,2-f][1,3]benzoxazin-2-yl]ethyl]phenol is sourced from PubChem (CID 71568947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).