13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid

C29H48O4 — CID 71454753

IUPAC13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C(=O)O)O2
InChIInChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19?,20?,21?,29-/m1/s1
InChIKeyNJIUWSABAIXPGI-ZPOAGDITSA-N
MW460.70 g/mol
LogP7.90
Rot. Bonds13

About 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid

13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid (PubChem CID 71454753) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid.

Molecular Properties

Compound Name13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
PubChem CID71454753
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C(=O)O)O2
InChIInChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19?,20?,21?,29-/m1/s1
InChIKeyNJIUWSABAIXPGI-ZPOAGDITSA-N
XLogP7.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
The IUPAC name of 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid (CID 71454753) is 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid.
What is the SMILES notation for 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
The canonical SMILES for 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid is Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C(=O)O)O2.
What is the InChIKey of 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
The InChIKey is NJIUWSABAIXPGI-ZPOAGDITSA-N. The full InChI is InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19?,20?,21?,29-/m1/s1.
What are the key properties of 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid?
13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid has a molecular weight of 460.70 g/mol, XLogP of 7.90, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid is sourced from PubChem (CID 71454753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).