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

C23H18O5 — CID 174647058

IUPAC5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C2(O)CCc3c(ccc4c3ccc3ccccc34)C2O)c1
InChIInChI=1S/C23H18O5/c24-21-19-8-7-16-15-4-2-1-3-13(15)5-6-17(16)18(19)9-10-23(21,27)20-11-14(12-28-20)22(25)26/h1-8,11-12,21,24,27H,9-10H2,(H,25,26)
InChIKeyWKJOKWDIXXTSFX-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.15
Rot. Bonds2

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

5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid (PubChem CID 174647058) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid
PubChem CID174647058
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Name5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(C2(O)CCc3c(ccc4c3ccc3ccccc34)C2O)c1
InChIInChI=1S/C23H18O5/c24-21-19-8-7-16-15-4-2-1-3-13(15)5-6-17(16)18(19)9-10-23(21,27)20-11-14(12-28-20)22(25)26/h1-8,11-12,21,24,27H,9-10H2,(H,25,26)
InChIKeyWKJOKWDIXXTSFX-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
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

naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
CID 174825712
naphthalene;6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
CID 174496673
benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174434035
tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
CID 174377147
6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene;phenylmethanol
CID 174464943
(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 70389001
phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293
acetic acid;chrysene
CID 175201446
bis(cyclopenta-1,3-diene);1,2,3,4-tetrahydrochrysen-1-ylmethanediol
CID 174916141
2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid
CID 174544039

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid?
The IUPAC name of 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid (CID 174647058) is 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid?
The canonical SMILES for 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid is O=C(O)c1coc(C2(O)CCc3c(ccc4c3ccc3ccccc34)C2O)c1.
What is the InChIKey of 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid?
The InChIKey is WKJOKWDIXXTSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c24-21-19-8-7-16-15-4-2-1-3-13(15)5-6-17(16)18(19)9-10-23(21,27)20-11-14(12-28-20)22(25)26/h1-8,11-12,21,24,27H,9-10H2,(H,25,26).
What are the key properties of 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid?
5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3,4-dihydro-1H-chrysen-2-yl)furan-3-carboxylic acid is sourced from PubChem (CID 174647058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).