5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid

C51H84O11 — CID 175007678

IUPAC5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)O[C@H](CCCCC(=O)O)[C@H]1OC(=O)CCC
InChIInChI=1S/C51H84O11/c1-12-20-42(54)58-47-40(28-15-16-29-41(52)53)57-50(49(60-44(56)22-14-3)48(47)59-43(55)21-13-2)61-45-36(8)37(9)46-39(38(45)10)30-32-51(11,62-46)31-19-27-35(7)26-18-25-34(6)24-17-23-33(4)5/h33-35,40,47-50H,12-32H2,1-11H3,(H,52,53)/t34-,35-,40-,47-,48+,49-,50+,51-/m1/s1
InChIKeyFIIVYZIXHCYXNE-PWZCNCFZSA-N
MW873.22 g/mol
LogP12.02
Rot. Bonds28

About 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid

5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid (PubChem CID 175007678) has the molecular formula C51H84O11 and a molecular weight of 873.22 g/mol. Its IUPAC name is 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid
PubChem CID175007678
Molecular FormulaC51H84O11
Molecular Weight873.22 g/mol
Exact Mass872.60
IUPAC Name5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)O[C@H](CCCCC(=O)O)[C@H]1OC(=O)CCC
InChIInChI=1S/C51H84O11/c1-12-20-42(54)58-47-40(28-15-16-29-41(52)53)57-50(49(60-44(56)22-14-3)48(47)59-43(55)21-13-2)61-45-36(8)37(9)46-39(38(45)10)30-32-51(11,62-46)31-19-27-35(7)26-18-25-34(6)24-17-23-33(4)5/h33-35,40,47-50H,12-32H2,1-11H3,(H,52,53)/t34-,35-,40-,47-,48+,49-,50+,51-/m1/s1
InChIKeyFIIVYZIXHCYXNE-PWZCNCFZSA-N
XLogP12.02
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.22
LogP ≤ 512.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid 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] butanoate
CID 91392163
(2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol
CID 25097100
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxane-3,4,5-triol
CID 67934565
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxane-3,4,5-triol
CID 25096872
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
[(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
decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 66664845
dodecanedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175067770
4-oxo-4-[[2-oxo-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]butanoic acid
CID 155629610
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
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-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 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid?
The IUPAC name of 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid (CID 175007678) is 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid?
The canonical SMILES for 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid is CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)O[C@H](CCCCC(=O)O)[C@H]1OC(=O)CCC.
What is the InChIKey of 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid?
The InChIKey is FIIVYZIXHCYXNE-PWZCNCFZSA-N. The full InChI is InChI=1S/C51H84O11/c1-12-20-42(54)58-47-40(28-15-16-29-41(52)53)57-50(49(60-44(56)22-14-3)48(47)59-43(55)21-13-2)61-45-36(8)37(9)46-39(38(45)10)30-32-51(11,62-46)31-19-27-35(7)26-18-25-34(6)24-17-23-33(4)5/h33-35,40,47-50H,12-32H2,1-11H3,(H,52,53)/t34-,35-,40-,47-,48+,49-,50+,51-/m1/s1.
What are the key properties of 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid?
5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid has a molecular weight of 873.22 g/mol, XLogP of 12.02, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxan-2-yl]pentanoic acid is sourced from PubChem (CID 175007678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).