4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid

C31H44O7 — CID 164614143

IUPAC4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)CCC(=O)O)cc(C)c2O1)CCC=C(CO)CO
InChIInChI=1S/C31H44O7/c1-22(10-6-12-25(20-32)21-33)8-5-9-23(2)11-7-16-31(4)17-15-26-19-27(18-24(3)30(26)38-31)37-29(36)14-13-28(34)35/h8,11-12,18-19,32-33H,5-7,9-10,13-17,20-21H2,1-4H3,(H,34,35)/b22-8+,23-11+/t31-/m1/s1
InChIKeyDVRUOAVGSNCOLY-BZWLWALNSA-N
MW528.69 g/mol
LogP5.99
Rot. Bonds15

About 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid

4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 164614143) has the molecular formula C31H44O7 and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
PubChem CID164614143
Molecular FormulaC31H44O7
Molecular Weight528.69 g/mol
Exact Mass528.31
IUPAC Name4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid
SMILESC/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)CCC(=O)O)cc(C)c2O1)CCC=C(CO)CO
InChIInChI=1S/C31H44O7/c1-22(10-6-12-25(20-32)21-33)8-5-9-23(2)11-7-16-31(4)17-15-26-19-27(18-24(3)30(26)38-31)37-29(36)14-13-28(34)35/h8,11-12,18-19,32-33H,5-7,9-10,13-17,20-21H2,1-4H3,(H,34,35)/b22-8+,23-11+/t31-/m1/s1
InChIKeyDVRUOAVGSNCOLY-BZWLWALNSA-N
XLogP5.99
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-yl]oxy]-4-oxobut-2-enoic acid
CID 67350936
(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienoic acid
CID 164609879
(2R)-6-[[(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]peroxy]-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 163185406
(2S)-6-methoxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene
CID 163010876
methyl 9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoate
CID 162893087
[(2R)-2,8-dimethyl-2-[(3E,8S,10E)-4,8,12-trimethyl-9-oxotrideca-3,10-dienyl]-3,4-dihydrochromen-6-yl] acetate
CID 24795935
2,6,8-trimethyl-2-[(3E,8E)-4,9,13-trimethyltetradeca-3,8,12-trienyl]-3,4-dihydrochromene
CID 176937160
3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid
CID 172880023
(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
CID 162963850
(2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
CID 144558587
(2R)-2-[(3E,7E,11E,13R)-13-hydroxy-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
CID 102351627
(2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
CID 126648142

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid (CID 164614143) is 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid is C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(OC(=O)CCC(=O)O)cc(C)c2O1)CCC=C(CO)CO.
What is the InChIKey of 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is DVRUOAVGSNCOLY-BZWLWALNSA-N. The full InChI is InChI=1S/C31H44O7/c1-22(10-6-12-25(20-32)21-33)8-5-9-23(2)11-7-16-31(4)17-15-26-19-27(18-24(3)30(26)38-31)37-29(36)14-13-28(34)35/h8,11-12,18-19,32-33H,5-7,9-10,13-17,20-21H2,1-4H3,(H,34,35)/b22-8+,23-11+/t31-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid?
4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 528.69 g/mol, XLogP of 5.99, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(3E,7E)-13-hydroxy-12-(hydroxymethyl)-4,8-dimethyltrideca-3,7,11-trienyl]-2,8-dimethyl-3,4-dihydrochromen-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 164614143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).