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

C35H46O8 — CID 70488159

IUPAC2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)(CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(=O)O
InChIInChI=1S/C35H46O8/c1-18-20(3)29-25(22(5)27(18)36)10-12-33(8,42-29)14-16-35(32(40)41,24(7)31(38)39)17-15-34(9)13-11-26-23(6)28(37)19(2)21(4)30(26)43-34/h36-37H,7,10-17H2,1-6,8-9H3,(H,38,39)(H,40,41)
InChIKeyYRINUSXTIPQOSN-UHFFFAOYSA-N
MW594.75 g/mol
LogP7.09
Rot. Bonds9

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

2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid (PubChem CID 70488159) has the molecular formula C35H46O8 and a molecular weight of 594.75 g/mol. Its IUPAC name is 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid
PubChem CID70488159
Molecular FormulaC35H46O8
Molecular Weight594.75 g/mol
Exact Mass594.32
IUPAC Name2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)(CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(=O)O
InChIInChI=1S/C35H46O8/c1-18-20(3)29-25(22(5)27(18)36)10-12-33(8,42-29)14-16-35(32(40)41,24(7)31(38)39)17-15-34(9)13-11-26-23(6)28(37)19(2)21(4)30(26)43-34/h36-37H,7,10-17H2,1-6,8-9H3,(H,38,39)(H,40,41)
InChIKeyYRINUSXTIPQOSN-UHFFFAOYSA-N
XLogP7.09
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]-3-methylidenebutanedioic acid?
The IUPAC name of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid (CID 70488159) is 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid.
What is the SMILES notation for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid?
The canonical SMILES for 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)(CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C(=O)O.
What is the InChIKey of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid?
The InChIKey is YRINUSXTIPQOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O8/c1-18-20(3)29-25(22(5)27(18)36)10-12-33(8,42-29)14-16-35(32(40)41,24(7)31(38)39)17-15-34(9)13-11-26-23(6)28(37)19(2)21(4)30(26)43-34/h36-37H,7,10-17H2,1-6,8-9H3,(H,38,39)(H,40,41).
What are the key properties of 2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid?
2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]-3-methylidenebutanedioic acid has a molecular weight of 594.75 g/mol, XLogP of 7.09, 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]-3-methylidenebutanedioic acid is sourced from PubChem (CID 70488159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).