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

C34H57NO3 — CID 10186632

IUPAC[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate
SMILESCc1c(C)c2c(c(C)c1OC(=O)C1CCCN1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C34H57NO3/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-20-34(8)21-19-29-28(7)31(26(5)27(6)32(29)38-34)37-33(36)30-18-12-22-35-30/h23-25,30,35H,9-22H2,1-8H3/t24-,25-,30?,34-/m1/s1
InChIKeyPXKHUUASFKYUMR-WJXLULPESA-N
MW527.83 g/mol
LogP8.79
Rot. Bonds14

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

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate (PubChem CID 10186632) has the molecular formula C34H57NO3 and a molecular weight of 527.83 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate
PubChem CID10186632
Molecular FormulaC34H57NO3
Molecular Weight527.83 g/mol
Exact Mass527.43
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate
SMILESCc1c(C)c2c(c(C)c1OC(=O)C1CCCN1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C34H57NO3/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-20-34(8)21-19-29-28(7)31(26(5)27(6)32(29)38-34)37-33(36)30-18-12-22-35-30/h23-25,30,35H,9-22H2,1-8H3/t24-,25-,30?,34-/m1/s1
InChIKeyPXKHUUASFKYUMR-WJXLULPESA-N
XLogP8.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 58.79
H-Bond Donors ≤ 51
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] pyrrolidine-2-carboxylate?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate (CID 10186632) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-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] pyrrolidine-2-carboxylate?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate is Cc1c(C)c2c(c(C)c1OC(=O)C1CCCN1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate?
The InChIKey is PXKHUUASFKYUMR-WJXLULPESA-N. The full InChI is InChI=1S/C34H57NO3/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-20-34(8)21-19-29-28(7)31(26(5)27(6)32(29)38-34)37-33(36)30-18-12-22-35-30/h23-25,30,35H,9-22H2,1-8H3/t24-,25-,30?,34-/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] pyrrolidine-2-carboxylate?
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyrrolidine-2-carboxylate has a molecular weight of 527.83 g/mol, XLogP of 8.79, 14 rotatable bonds, 1 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] pyrrolidine-2-carboxylate is sourced from PubChem (CID 10186632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).