2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid

C31H52O4 — CID 68613875

IUPAC2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
SMILESCc1cc2c(c(C)c1OC(C)C(=O)O)CC[C@@H](CCC[C@H](C)CCC[C@@H](C)C(C)CCC(C)C)O2
InChIInChI=1S/C31H52O4/c1-20(2)15-16-23(5)22(4)13-9-11-21(3)12-10-14-27-17-18-28-25(7)30(34-26(8)31(32)33)24(6)19-29(28)35-27/h19-23,26-27H,9-18H2,1-8H3,(H,32,33)/t21-,22-,23?,26?,27-/m1/s1
InChIKeyQSNIEYXPCIGENF-YDGIUPELSA-N
MW488.75 g/mol
LogP8.53
Rot. Bonds15

About 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid

2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid (PubChem CID 68613875) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
PubChem CID68613875
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Name2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
SMILESCc1cc2c(c(C)c1OC(C)C(=O)O)CC[C@@H](CCC[C@H](C)CCC[C@@H](C)C(C)CCC(C)C)O2
InChIInChI=1S/C31H52O4/c1-20(2)15-16-23(5)22(4)13-9-11-21(3)12-10-14-27-17-18-28-25(7)30(34-26(8)31(32)33)24(6)19-29(28)35-27/h19-23,26-27H,9-18H2,1-8H3,(H,32,33)/t21-,22-,23?,26?,27-/m1/s1
InChIKeyQSNIEYXPCIGENF-YDGIUPELSA-N
XLogP8.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid (CID 68613875) is 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid is Cc1cc2c(c(C)c1OC(C)C(=O)O)CC[C@@H](CCC[C@H](C)CCC[C@@H](C)C(C)CCC(C)C)O2.
What is the InChIKey of 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
The InChIKey is QSNIEYXPCIGENF-YDGIUPELSA-N. The full InChI is InChI=1S/C31H52O4/c1-20(2)15-16-23(5)22(4)13-9-11-21(3)12-10-14-27-17-18-28-25(7)30(34-26(8)31(32)33)24(6)19-29(28)35-27/h19-23,26-27H,9-18H2,1-8H3,(H,32,33)/t21-,22-,23?,26?,27-/m1/s1.
What are the key properties of 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid has a molecular weight of 488.75 g/mol, XLogP of 8.53, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-5,7-dimethyl-2-[(4R,8R)-4,8,9,12-tetramethyltridecyl]-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid is sourced from PubChem (CID 68613875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).