3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid

C23H18O5 — CID 174359651

IUPAC3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1C1(O)CCc2c(ccc3c2c(O)cc2ccccc23)C1
InChIInChI=1S/C23H18O5/c24-19-11-13-3-1-2-4-15(13)17-6-5-14-12-23(27,9-7-16(14)20(17)19)18-8-10-28-21(18)22(25)26/h1-6,8,10-11,24,27H,7,9,12H2,(H,25,26)
InChIKeyGJGKVHWDVSWJQD-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.37
Rot. Bonds2

About 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid

3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid (PubChem CID 174359651) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid
PubChem CID174359651
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Name3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid
SMILESO=C(O)c1occc1C1(O)CCc2c(ccc3c2c(O)cc2ccccc23)C1
InChIInChI=1S/C23H18O5/c24-19-11-13-3-1-2-4-15(13)17-6-5-14-12-23(27,9-7-16(14)20(17)19)18-8-10-28-21(18)22(25)26/h1-6,8,10-11,24,27H,7,9,12H2,(H,25,26)
InChIKeyGJGKVHWDVSWJQD-UHFFFAOYSA-N
XLogP4.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol
CID 174262790
2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid
CID 23622588
2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol
CID 174262968
furan-2-yl-(5-methyl-1,2,3,4-tetrahydrochrysen-2-yl)methanone
CID 174755236
5-hydroxy-1,2-dihydrobenzo[f]chromen-3-one
CID 10036160
5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid
CID 174647058
azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174828301
3-(1-hydroxycyclopropyl)naphthalen-2-ol
CID 117289390
1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid
CID 174556385
1-chloro-3-hydroxynaphthalene-2-carboxylic acid
CID 57137470
phenanthren-2-yl(phenyl)methanone
CID 131857195
phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid?
The IUPAC name of 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid (CID 174359651) is 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid?
The canonical SMILES for 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid is O=C(O)c1occc1C1(O)CCc2c(ccc3c2c(O)cc2ccccc23)C1.
What is the InChIKey of 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid?
The InChIKey is GJGKVHWDVSWJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c24-19-11-13-3-1-2-4-15(13)17-6-5-14-12-23(27,9-7-16(14)20(17)19)18-8-10-28-21(18)22(25)26/h1-6,8,10-11,24,27H,7,9,12H2,(H,25,26).
What are the key properties of 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid?
3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-2-carboxylic acid is sourced from PubChem (CID 174359651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).