[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate

C37H57NO3 — CID 70485668

IUPAC[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate
SMILESCCc1ccc(C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)nc1
InChIInChI=1S/C37H57NO3/c1-10-31-19-20-33(38-24-31)36(39)40-34-28(6)29(7)35-32(30(34)8)21-23-37(9,41-35)22-13-18-27(5)17-12-16-26(4)15-11-14-25(2)3/h19-20,24-27H,10-18,21-23H2,1-9H3/t26-,27-,37-/m1/s1
InChIKeyOMKWJBZCOFLLRB-URVHLYLLSA-N
MW563.87 g/mol
LogP10.31
Rot. Bonds15

About [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate (PubChem CID 70485668) has the molecular formula C37H57NO3 and a molecular weight of 563.87 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate
PubChem CID70485668
Molecular FormulaC37H57NO3
Molecular Weight563.87 g/mol
Exact Mass563.43
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate
SMILESCCc1ccc(C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)nc1
InChIInChI=1S/C37H57NO3/c1-10-31-19-20-33(38-24-31)36(39)40-34-28(6)29(7)35-32(30(34)8)21-23-37(9,41-35)22-13-18-27(5)17-12-16-26(4)15-11-14-25(2)3/h19-20,24-27H,10-18,21-23H2,1-9H3/t26-,27-,37-/m1/s1
InChIKeyOMKWJBZCOFLLRB-URVHLYLLSA-N
XLogP10.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.87
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate (CID 70485668) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate.
What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate is CCc1ccc(C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)nc1.
What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate?
The InChIKey is OMKWJBZCOFLLRB-URVHLYLLSA-N. The full InChI is InChI=1S/C37H57NO3/c1-10-31-19-20-33(38-24-31)36(39)40-34-28(6)29(7)35-32(30(34)8)21-23-37(9,41-35)22-13-18-27(5)17-12-16-26(4)15-11-14-25(2)3/h19-20,24-27H,10-18,21-23H2,1-9H3/t26-,27-,37-/m1/s1.
What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate?
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate has a molecular weight of 563.87 g/mol, XLogP of 10.31, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 5-ethylpyridine-2-carboxylate is sourced from PubChem (CID 70485668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).