methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one

C24H28O7 — CID 139073249

IUPACmethanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12.CO
InChIInChI=1S/C23H24O6.CH4O/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16;1-2/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3;2H,1H3
InChIKeyLPLISWARRMSGFZ-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.35
Rot. Bonds4

About methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one

methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 139073249) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Namemethanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID139073249
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Namemethanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12.CO
InChIInChI=1S/C23H24O6.CH4O/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16;1-2/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3;2H,1H3
InChIKeyLPLISWARRMSGFZ-UHFFFAOYSA-N
XLogP4.35
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.35
H-Bond Donors ≤ 55
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

(2S)-4,8,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 163013971
4,8,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 10716607
6,10,11-trihydroxy-3,3-dimethyl-5-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one
CID 162933276
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
1,3,5,6-tetrahydroxy-4-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)xanthen-9-one
CID 10000814
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 163027817
3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
CID 5492092
3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 626962

Frequently Asked Questions

What is the IUPAC name of methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one (CID 139073249) is methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one is C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3ccc(O)c(O)c3oc12.CO.
What is the InChIKey of methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is LPLISWARRMSGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6.CH4O/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16;1-2/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3;2H,1H3.
What are the key properties of methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one?
methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 428.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 139073249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).