[(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate

C36H49NO3 — CID 46230322

IUPAC[(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)NCc3ccccc3)c(C)c(C)c2O1
InChIInChI=1S/C36H49NO3/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-22-36(7)23-21-32-24-33(29(5)30(6)34(32)40-36)39-35(38)37-25-31-19-9-8-10-20-31/h8-10,14,16,18-20,24H,11-13,15,17,21-23,25H2,1-7H3,(H,37,38)/b27-16+,28-18+/t36-/m1/s1
InChIKeyXHQJTRZMPDEZJQ-BAAQAFCJSA-N
MW543.79 g/mol
LogP9.88
Rot. Bonds12

About [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate

[(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate (PubChem CID 46230322) has the molecular formula C36H49NO3 and a molecular weight of 543.79 g/mol. Its IUPAC name is [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate
PubChem CID46230322
Molecular FormulaC36H49NO3
Molecular Weight543.79 g/mol
Exact Mass543.37
IUPAC Name[(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)NCc3ccccc3)c(C)c(C)c2O1
InChIInChI=1S/C36H49NO3/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-22-36(7)23-21-32-24-33(29(5)30(6)34(32)40-36)39-35(38)37-25-31-19-9-8-10-20-31/h8-10,14,16,18-20,24H,11-13,15,17,21-23,25H2,1-7H3,(H,37,38)/b27-16+,28-18+/t36-/m1/s1
InChIKeyXHQJTRZMPDEZJQ-BAAQAFCJSA-N
XLogP9.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate?
The IUPAC name of [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate (CID 46230322) is [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate.
What is the SMILES notation for [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate?
The canonical SMILES for [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)NCc3ccccc3)c(C)c(C)c2O1.
What is the InChIKey of [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate?
The InChIKey is XHQJTRZMPDEZJQ-BAAQAFCJSA-N. The full InChI is InChI=1S/C36H49NO3/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-22-36(7)23-21-32-24-33(29(5)30(6)34(32)40-36)39-35(38)37-25-31-19-9-8-10-20-31/h8-10,14,16,18-20,24H,11-13,15,17,21-23,25H2,1-7H3,(H,37,38)/b27-16+,28-18+/t36-/m1/s1.
What are the key properties of [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate?
[(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate has a molecular weight of 543.79 g/mol, XLogP of 9.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] N-benzylcarbamate is sourced from PubChem (CID 46230322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).