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

C34H56O5 — CID 145081796

IUPAC[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC1OC1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C34H56O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-34(8)21-19-28-27(7)31(25(5)26(6)32(28)39-34)38-30(35)18-17-29-33(36)37-29/h22-24,29,33,36H,9-21H2,1-8H3/t23-,24-,29?,33?,34-/m1/s1
InChIKeyCXPOQHWVSQDAIX-WYSQUQBQSA-N
MW544.82 g/mol
LogP8.54
Rot. Bonds16

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

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate (PubChem CID 145081796) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate
PubChem CID145081796
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCC1OC1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C34H56O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-34(8)21-19-28-27(7)31(25(5)26(6)32(28)39-34)38-30(35)18-17-29-33(36)37-29/h22-24,29,33,36H,9-21H2,1-8H3/t23-,24-,29?,33?,34-/m1/s1
InChIKeyCXPOQHWVSQDAIX-WYSQUQBQSA-N
XLogP8.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
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)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11376297
1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-O-(2,4,6-triiodophenyl) butanedioate
CID 71715415
CID 134145278
CID 134145278
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] 4-(2-methoxyethyldisulfanyl)butanoate
CID 58608035
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(aminomethoxy)-5-methyl-4-oxohexanoate
CID 175621198
2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 122555771
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-[2-hydroxyethyl-[3-[2-hydroxyethyl-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
CID 102372750

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] 3-(3-hydroxyoxiran-2-yl)propanoate?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate (CID 145081796) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate.
What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate is Cc1c(C)c2c(c(C)c1OC(=O)CCC1OC1O)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] 3-(3-hydroxyoxiran-2-yl)propanoate?
The InChIKey is CXPOQHWVSQDAIX-WYSQUQBQSA-N. The full InChI is InChI=1S/C34H56O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-34(8)21-19-28-27(7)31(25(5)26(6)32(28)39-34)38-30(35)18-17-29-33(36)37-29/h22-24,29,33,36H,9-21H2,1-8H3/t23-,24-,29?,33?,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] 3-(3-hydroxyoxiran-2-yl)propanoate?
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 3-(3-hydroxyoxiran-2-yl)propanoate has a molecular weight of 544.82 g/mol, XLogP of 8.54, 16 rotatable bonds, 1 hydrogen bond donors, and 5 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] 3-(3-hydroxyoxiran-2-yl)propanoate is sourced from PubChem (CID 145081796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).