(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one

C19H18O8 — CID 57384568

IUPAC(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one
SMILESCOc1c2c(cc3c(=O)c4c(O)ccc(O)c4oc13)[C@H](O)[C@@H](C(C)(C)O)O2
InChIInChI=1S/C19H18O8/c1-19(2,24)18-13(23)8-6-7-12(22)11-9(20)4-5-10(21)16(11)26-14(7)17(25-3)15(8)27-18/h4-6,13,18,20-21,23-24H,1-3H3/t13-,18-/m0/s1
InChIKeyLPHBNAQIPRDJFD-UGSOOPFHSA-N
MW374.35 g/mol
LogP1.93
Rot. Bonds2

About (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one

(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one (PubChem CID 57384568) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one.

Molecular Properties

Compound Name(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one
PubChem CID57384568
Molecular FormulaC19H18O8
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one
SMILESCOc1c2c(cc3c(=O)c4c(O)ccc(O)c4oc13)[C@H](O)[C@@H](C(C)(C)O)O2
InChIInChI=1S/C19H18O8/c1-19(2,24)18-13(23)8-6-7-12(22)11-9(20)4-5-10(21)16(11)26-14(7)17(25-3)15(8)27-18/h4-6,13,18,20-21,23-24H,1-3H3/t13-,18-/m0/s1
InChIKeyLPHBNAQIPRDJFD-UGSOOPFHSA-N
XLogP1.93
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one?
The IUPAC name of (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one (CID 57384568) is (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one.
What is the SMILES notation for (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one?
The canonical SMILES for (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one is COc1c2c(cc3c(=O)c4c(O)ccc(O)c4oc13)[C@H](O)[C@@H](C(C)(C)O)O2.
What is the InChIKey of (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one?
The InChIKey is LPHBNAQIPRDJFD-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H18O8/c1-19(2,24)18-13(23)8-6-7-12(22)11-9(20)4-5-10(21)16(11)26-14(7)17(25-3)15(8)27-18/h4-6,13,18,20-21,23-24H,1-3H3/t13-,18-/m0/s1.
What are the key properties of (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one?
(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one has a molecular weight of 374.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one is sourced from PubChem (CID 57384568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).