3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid

C18H16O5 — CID 19958014

IUPAC3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid
SMILESCc1c(O)ccc2c1Oc1c(ccc(O)c1C)C2=CCC(=O)O
InChIInChI=1S/C18H16O5/c1-9-14(19)6-3-12-11(5-8-16(21)22)13-4-7-15(20)10(2)18(13)23-17(9)12/h3-7,19-20H,8H2,1-2H3,(H,21,22)
InChIKeyAWHHQQJKVAYCKG-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.73
Rot. Bonds2

About 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid

3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid (PubChem CID 19958014) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid.

Molecular Properties

Compound Name3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid
PubChem CID19958014
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid
SMILESCc1c(O)ccc2c1Oc1c(ccc(O)c1C)C2=CCC(=O)O
InChIInChI=1S/C18H16O5/c1-9-14(19)6-3-12-11(5-8-16(21)22)13-4-7-15(20)10(2)18(13)23-17(9)12/h3-7,19-20H,8H2,1-2H3,(H,21,22)
InChIKeyAWHHQQJKVAYCKG-UHFFFAOYSA-N
XLogP3.73
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid?
The IUPAC name of 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid (CID 19958014) is 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid.
What is the SMILES notation for 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid?
The canonical SMILES for 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid is Cc1c(O)ccc2c1Oc1c(ccc(O)c1C)C2=CCC(=O)O.
What is the InChIKey of 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid?
The InChIKey is AWHHQQJKVAYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-9-14(19)6-3-12-11(5-8-16(21)22)13-4-7-15(20)10(2)18(13)23-17(9)12/h3-7,19-20H,8H2,1-2H3,(H,21,22).
What are the key properties of 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid?
3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydroxy-4,5-dimethylxanthen-9-ylidene)propanoic acid is sourced from PubChem (CID 19958014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).