2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one

C23H18O7 — CID 2931720

IUPAC2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
SMILESC=CCc1cc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc(OC)c1O
InChIInChI=1S/C23H18O7/c1-3-4-11-5-12(6-21(29-2)23(11)28)22-13-7-15(24)17(26)9-19(13)30-20-10-18(27)16(25)8-14(20)22/h3,5-10,24-26,28H,1,4H2,2H3
InChIKeyUAWKMTJIAIDPSI-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.12
Rot. Bonds4

About 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one

2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one (PubChem CID 2931720) has the molecular formula C23H18O7 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one.

Molecular Properties

Compound Name2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
PubChem CID2931720
Molecular FormulaC23H18O7
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
SMILESC=CCc1cc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc(OC)c1O
InChIInChI=1S/C23H18O7/c1-3-4-11-5-12(6-21(29-2)23(11)28)22-13-7-15(24)17(26)9-19(13)30-20-10-18(27)16(25)8-14(20)22/h3,5-10,24-26,28H,1,4H2,2H3
InChIKeyUAWKMTJIAIDPSI-UHFFFAOYSA-N
XLogP4.12
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215129
9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
CID 20549096
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215126
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
2-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxychromen-4-one
CID 14235163
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269
2,3,4-trimethoxy-6-prop-2-enylphenol
CID 44719618
2,6,7-trihydroxy-9-[(3Z,5E,7Z)-7-methylnona-1,3,5,7-tetraen-5-yl]xanthen-3-one
CID 144608396
7-hydroxy-2-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]chromen-4-one
CID 101450486

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one?
The IUPAC name of 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one (CID 2931720) is 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one.
What is the SMILES notation for 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one?
The canonical SMILES for 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one is C=CCc1cc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc(OC)c1O.
What is the InChIKey of 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one?
The InChIKey is UAWKMTJIAIDPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O7/c1-3-4-11-5-12(6-21(29-2)23(11)28)22-13-7-15(24)17(26)9-19(13)30-20-10-18(27)16(25)8-14(20)22/h3,5-10,24-26,28H,1,4H2,2H3.
What are the key properties of 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one?
2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one has a molecular weight of 406.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one is sourced from PubChem (CID 2931720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).