2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate

C44H76N2O6 — CID 59347255

IUPAC2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
SMILESCC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)OCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C44H76N2O6/c1-10-37-29-38(47)30-46(37)40(48)22-12-11-13-26-45-43(49)51-28-27-50-41-34(6)35(7)42-39(36(41)8)23-25-44(9,52-42)24-16-21-33(5)20-15-19-32(4)18-14-17-31(2)3/h31-33,37-38,47H,10-30H2,1-9H3,(H,45,49)/t32-,33-,37-,38-,44-/m1/s1
InChIKeyCANPYHUCEJVJGU-UCQJDMJOSA-N
MW729.10 g/mol
LogP10.17
Rot. Bonds23

About 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate

2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate (PubChem CID 59347255) has the molecular formula C44H76N2O6 and a molecular weight of 729.10 g/mol. Its IUPAC name is 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
PubChem CID59347255
Molecular FormulaC44H76N2O6
Molecular Weight729.10 g/mol
Exact Mass728.57
IUPAC Name2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
SMILESCC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)OCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C44H76N2O6/c1-10-37-29-38(47)30-46(37)40(48)22-12-11-13-26-45-43(49)51-28-27-50-41-34(6)35(7)42-39(36(41)8)23-25-44(9,52-42)24-16-21-33(5)20-15-19-32(4)18-14-17-31(2)3/h31-33,37-38,47H,10-30H2,1-9H3,(H,45,49)/t32-,33-,37-,38-,44-/m1/s1
InChIKeyCANPYHUCEJVJGU-UCQJDMJOSA-N
XLogP10.17
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.10
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate with MolForge

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Related Compounds

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate
CID 58271368
2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethanamine
CID 50941370
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexylamino]pentanoic acid
CID 169175624
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate
CID 10290089
2-[carboxymethyl-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]acetic acid
CID 140718102
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
(2S)-2-amino-N'-[2-[2-[2-[2-[[(5Z,8Z,11Z,14Z)-octadeca-5,8,11,14-tetraenoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-N-[6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]hexyl]pentanediamide
CID 176550054
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?
The IUPAC name of 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate (CID 59347255) is 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate.
What is the SMILES notation for 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?
The canonical SMILES for 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate is CC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)OCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?
The InChIKey is CANPYHUCEJVJGU-UCQJDMJOSA-N. The full InChI is InChI=1S/C44H76N2O6/c1-10-37-29-38(47)30-46(37)40(48)22-12-11-13-26-45-43(49)51-28-27-50-41-34(6)35(7)42-39(36(41)8)23-25-44(9,52-42)24-16-21-33(5)20-15-19-32(4)18-14-17-31(2)3/h31-33,37-38,47H,10-30H2,1-9H3,(H,45,49)/t32-,33-,37-,38-,44-/m1/s1.
What are the key properties of 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate?
2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate has a molecular weight of 729.10 g/mol, XLogP of 10.17, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl N-[6-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate is sourced from PubChem (CID 59347255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).