1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one

C23H24O6 — CID 10000814

IUPAC1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one
SMILESC=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12
InChIInChI=1S/C23H24O6/c1-11(2)5-6-13(12(3)4)9-15-17(25)10-18(26)19-20(27)14-7-8-16(24)21(28)23(14)29-22(15)19/h5,7-8,10,13,24-26,28H,3,6,9H2,1-2,4H3
InChIKeyZXCREOQQIQQVAR-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.86
Rot. Bonds5

About 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one

1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one (PubChem CID 10000814) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one
PubChem CID10000814
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one
SMILESC=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12
InChIInChI=1S/C23H24O6/c1-11(2)5-6-13(12(3)4)9-15-17(25)10-18(26)19-20(27)14-7-8-16(24)21(28)23(14)29-22(15)19/h5,7-8,10,13,24-26,28H,3,6,9H2,1-2,4H3
InChIKeyZXCREOQQIQQVAR-UHFFFAOYSA-N
XLogP4.86
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione
CID 71696233
methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one
CID 139073249
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
CID 123280234
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 11567425
(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 6247097
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one
CID 20824988
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
(3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
CID 5318900

Frequently Asked Questions

What is the IUPAC name of 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one?
The IUPAC name of 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one (CID 10000814) is 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one.
What is the SMILES notation for 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one?
The canonical SMILES for 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one is C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c(=O)c3ccc(O)c(O)c3oc12.
What is the InChIKey of 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one?
The InChIKey is ZXCREOQQIQQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-11(2)5-6-13(12(3)4)9-15-17(25)10-18(26)19-20(27)14-7-8-16(24)21(28)23(14)29-22(15)19/h5,7-8,10,13,24-26,28H,3,6,9H2,1-2,4H3.
What are the key properties of 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one?
1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one has a molecular weight of 396.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one is sourced from PubChem (CID 10000814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).