2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid

C33H56O4 — CID 20632879

IUPAC2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid
SMILESCc1c(C)c2c(c(C)c1OCCC(C)C(=O)O)CC[C@@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C33H56O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-29-18-19-30-28(8)31(26(6)27(7)32(30)37-29)36-21-20-25(5)33(34)35/h22-25,29H,9-21H2,1-8H3,(H,34,35)/t23-,24-,25?,29-/m1/s1
InChIKeyTZQJOJLBHDYPSF-WBDGXPASSA-N
MW516.81 g/mol
LogP9.23
Rot. Bonds17

About 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid

2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid (PubChem CID 20632879) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid
PubChem CID20632879
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid
SMILESCc1c(C)c2c(c(C)c1OCCC(C)C(=O)O)CC[C@@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C33H56O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-29-18-19-30-28(8)31(26(6)27(7)32(30)37-29)36-21-20-25(5)33(34)35/h22-25,29H,9-21H2,1-8H3,(H,34,35)/t23-,24-,25?,29-/m1/s1
InChIKeyTZQJOJLBHDYPSF-WBDGXPASSA-N
XLogP9.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid?
The IUPAC name of 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid (CID 20632879) is 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid?
The canonical SMILES for 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid is Cc1c(C)c2c(c(C)c1OCCC(C)C(=O)O)CC[C@@H](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid?
The InChIKey is TZQJOJLBHDYPSF-WBDGXPASSA-N. The full InChI is InChI=1S/C33H56O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-29-18-19-30-28(8)31(26(6)27(7)32(30)37-29)36-21-20-25(5)33(34)35/h22-25,29H,9-21H2,1-8H3,(H,34,35)/t23-,24-,25?,29-/m1/s1.
What are the key properties of 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid?
2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid has a molecular weight of 516.81 g/mol, XLogP of 9.23, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(2R)-5,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]butanoic acid is sourced from PubChem (CID 20632879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).