6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

C31H32O8 — CID 14541261

IUPAC6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(COc3cc4c(cc3C(C)=O)CCC(C(=O)O)O4)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C31H32O8/c1-4-6-24-26(12-10-23(18(2)32)30(24)34)37-16-20-7-5-8-21(13-20)17-38-29-15-28-22(14-25(29)19(3)33)9-11-27(39-28)31(35)36/h5,7-8,10,12-15,27,34H,4,6,9,11,16-17H2,1-3H3,(H,35,36)
InChIKeyUAARQLSCDQQHJS-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.69
Rot. Bonds11

About 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid

6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 14541261) has the molecular formula C31H32O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID14541261
Molecular FormulaC31H32O8
Molecular Weight532.59 g/mol
Exact Mass532.21
IUPAC Name6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCc2cccc(COc3cc4c(cc3C(C)=O)CCC(C(=O)O)O4)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C31H32O8/c1-4-6-24-26(12-10-23(18(2)32)30(24)34)37-16-20-7-5-8-21(13-20)17-38-29-15-28-22(14-25(29)19(3)33)9-11-27(39-28)31(35)36/h5,7-8,10,12-15,27,34H,4,6,9,11,16-17H2,1-3H3,(H,35,36)
InChIKeyUAARQLSCDQQHJS-UHFFFAOYSA-N
XLogP5.69
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 14541261) is 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCc1c(OCc2cccc(COc3cc4c(cc3C(C)=O)CCC(C(=O)O)O4)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is UAARQLSCDQQHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O8/c1-4-6-24-26(12-10-23(18(2)32)30(24)34)37-16-20-7-5-8-21(13-20)17-38-29-15-28-22(14-25(29)19(3)33)9-11-27(39-28)31(35)36/h5,7-8,10,12-15,27,34H,4,6,9,11,16-17H2,1-3H3,(H,35,36).
What are the key properties of 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 532.59 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-7-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]methoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 14541261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).