(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

C23H24O7 — CID 163013971

IUPAC(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
SMILESC=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C[C@@H](C(C)(C)O)O2
InChIInChI=1S/C23H24O7/c1-6-22(2,3)15-19-11(9-13(29-19)23(4,5)28)17(26)14-16(25)10-7-8-12(24)18(27)20(10)30-21(14)15/h6-8,13,24,26-28H,1,9H2,2-5H3/t13-/m0/s1
InChIKeyYWCIWVYWWAGGTH-ZDUSSCGKSA-N
MW412.44 g/mol
LogP3.60
Rot. Bonds3

About (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

(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 (PubChem CID 163013971) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163013971
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name(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
SMILESC=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C[C@@H](C(C)(C)O)O2
InChIInChI=1S/C23H24O7/c1-6-22(2,3)15-19-11(9-13(29-19)23(4,5)28)17(26)14-16(25)10-7-8-12(24)18(27)20(10)30-21(14)15/h6-8,13,24,26-28H,1,9H2,2-5H3/t13-/m0/s1
InChIKeyYWCIWVYWWAGGTH-ZDUSSCGKSA-N
XLogP3.60
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C[C@@H](C(C)(C)O)O2.
What is the InChIKey of (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?
The InChIKey is YWCIWVYWWAGGTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24O7/c1-6-22(2,3)15-19-11(9-13(29-19)23(4,5)28)17(26)14-16(25)10-7-8-12(24)18(27)20(10)30-21(14)15/h6-8,13,24,26-28H,1,9H2,2-5H3/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163013971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).