4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid

C31H30O8 — CID 57224814

IUPAC4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid
SMILESCOC1C2CCC(CC1(O)c1cccc(COc3ccc4c(-c5ccoc5)c(CO)c(C(=O)O)cc4c3)c1)O2
InChIInChI=1S/C31H30O8/c1-36-29-27-8-6-23(39-27)14-31(29,35)21-4-2-3-18(11-21)16-38-22-5-7-24-20(12-22)13-25(30(33)34)26(15-32)28(24)19-9-10-37-17-19/h2-5,7,9-13,17,23,27,29,32,35H,6,8,14-16H2,1H3,(H,33,34)
InChIKeyFEJMYZTUWCAEOC-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.02
Rot. Bonds8

About 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid

4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid (PubChem CID 57224814) has the molecular formula C31H30O8 and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid
PubChem CID57224814
Molecular FormulaC31H30O8
Molecular Weight530.57 g/mol
Exact Mass530.19
IUPAC Name4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid
SMILESCOC1C2CCC(CC1(O)c1cccc(COc3ccc4c(-c5ccoc5)c(CO)c(C(=O)O)cc4c3)c1)O2
InChIInChI=1S/C31H30O8/c1-36-29-27-8-6-23(39-27)14-31(29,35)21-4-2-3-18(11-21)16-38-22-5-7-24-20(12-22)13-25(30(33)34)26(15-32)28(24)19-9-10-37-17-19/h2-5,7,9-13,17,23,27,29,32,35H,6,8,14-16H2,1H3,(H,33,34)
InChIKeyFEJMYZTUWCAEOC-UHFFFAOYSA-N
XLogP5.02
TPSA118.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid with MolForge

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Related Compounds

4-(4-chlorophenyl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
CID 19103246
4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
CID 19930231
4-(furan-3-yl)-7-[[3-(4-hydroxyoxan-4-yl)phenyl]methoxy]naphthalene-2-carbonitrile
CID 42609834
3-(hydroxymethyl)-7-methoxycarbonyl-4-phenylnaphthalene-2-carboxylic acid
CID 19103233
4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
CID 19930921
4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid
CID 19930902
4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxyoxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
CID 67782525
7-hydroxy-3-(hydroxymethyl)-4-thiophen-3-ylnaphthalene-2-carboxylic acid
CID 19930245
1-phenyl-3-(phenylcarbamoyl)-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 67822005
6-[[3-[(1S,5R)-3-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-yl]phenyl]methoxy]-4-phenyl-3H-benzo[f][2]benzofuran-1-one
CID 10791232
5-[(3-methoxyphenyl)methoxy]-2-methylbenzoic acid
CID 82165959
methyl 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
CID 58755262

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
The IUPAC name of 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid (CID 57224814) is 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid is COC1C2CCC(CC1(O)c1cccc(COc3ccc4c(-c5ccoc5)c(CO)c(C(=O)O)cc4c3)c1)O2.
What is the InChIKey of 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
The InChIKey is FEJMYZTUWCAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O8/c1-36-29-27-8-6-23(39-27)14-31(29,35)21-4-2-3-18(11-21)16-38-22-5-7-24-20(12-22)13-25(30(33)34)26(15-32)28(24)19-9-10-37-17-19/h2-5,7,9-13,17,23,27,29,32,35H,6,8,14-16H2,1H3,(H,33,34).
What are the key properties of 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)-7-[[3-(3-hydroxy-2-methoxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]methoxy]-3-(hydroxymethyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 57224814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).