2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid

C34H46O8 — CID 70487908

IUPAC2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)(CC(=O)O)C(=O)O)O2
InChIInChI=1S/C34H46O8/c1-18-20(3)29-24(22(5)27(18)37)9-11-32(7,41-29)13-15-34(31(39)40,17-26(35)36)16-14-33(8)12-10-25-23(6)28(38)19(2)21(4)30(25)42-33/h37-38H,9-17H2,1-8H3,(H,35,36)(H,39,40)
InChIKeyOCVLELPPMBNRMF-UHFFFAOYSA-N
MW582.73 g/mol
LogP6.92
Rot. Bonds9

About 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid

2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid (PubChem CID 70487908) has the molecular formula C34H46O8 and a molecular weight of 582.73 g/mol. Its IUPAC name is 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid
PubChem CID70487908
Molecular FormulaC34H46O8
Molecular Weight582.73 g/mol
Exact Mass582.32
IUPAC Name2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)(CC(=O)O)C(=O)O)O2
InChIInChI=1S/C34H46O8/c1-18-20(3)29-24(22(5)27(18)37)9-11-32(7,41-29)13-15-34(31(39)40,17-26(35)36)16-14-33(8)12-10-25-23(6)28(38)19(2)21(4)30(25)42-33/h37-38H,9-17H2,1-8H3,(H,35,36)(H,39,40)
InChIKeyOCVLELPPMBNRMF-UHFFFAOYSA-N
XLogP6.92
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid?
The IUPAC name of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid (CID 70487908) is 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid.
What is the SMILES notation for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid?
The canonical SMILES for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCC(CCC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)(CC(=O)O)C(=O)O)O2.
What is the InChIKey of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid?
The InChIKey is OCVLELPPMBNRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O8/c1-18-20(3)29-24(22(5)27(18)37)9-11-32(7,41-29)13-15-34(31(39)40,17-26(35)36)16-14-33(8)12-10-25-23(6)28(38)19(2)21(4)30(25)42-33/h37-38H,9-17H2,1-8H3,(H,35,36)(H,39,40).
What are the key properties of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid?
2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid has a molecular weight of 582.73 g/mol, XLogP of 6.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid is sourced from PubChem (CID 70487908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).