(3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one

C20H14O7 — CID 86345802

IUPAC(3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one
SMILESO=C1C[C@@H](O)[C@]2(Oc3cccc4c(O)ccc(c34)O2)c2c(O)ccc(O)c21
InChIInChI=1S/C20H14O7/c21-10-6-7-15-17-9(10)2-1-3-14(17)26-20(27-15)16(25)8-13(24)18-11(22)4-5-12(23)19(18)20/h1-7,16,21-23,25H,8H2/t16-,20-/m1/s1
InChIKeyKGZLWNLQQVXESZ-OXQOHEQNSA-N
MW366.32 g/mol
LogP2.53
Rot. Bonds

About (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one

(3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one (PubChem CID 86345802) has the molecular formula C20H14O7 and a molecular weight of 366.32 g/mol. Its IUPAC name is (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one.

Molecular Properties

Compound Name(3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one
PubChem CID86345802
Molecular FormulaC20H14O7
Molecular Weight366.32 g/mol
Exact Mass366.07
IUPAC Name(3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one
SMILESO=C1C[C@@H](O)[C@]2(Oc3cccc4c(O)ccc(c34)O2)c2c(O)ccc(O)c21
InChIInChI=1S/C20H14O7/c21-10-6-7-15-17-9(10)2-1-3-14(17)26-20(27-15)16(25)8-13(24)18-11(22)4-5-12(23)19(18)20/h1-7,16,21-23,25H,8H2/t16-,20-/m1/s1
InChIKeyKGZLWNLQQVXESZ-OXQOHEQNSA-N
XLogP2.53
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one?
The IUPAC name of (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one (CID 86345802) is (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one.
What is the SMILES notation for (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one?
The canonical SMILES for (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one is O=C1C[C@@H](O)[C@]2(Oc3cccc4c(O)ccc(c34)O2)c2c(O)ccc(O)c21.
What is the InChIKey of (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one?
The InChIKey is KGZLWNLQQVXESZ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H14O7/c21-10-6-7-15-17-9(10)2-1-3-14(17)26-20(27-15)16(25)8-13(24)18-11(22)4-5-12(23)19(18)20/h1-7,16,21-23,25H,8H2/t16-,20-/m1/s1.
What are the key properties of (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one?
(3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one has a molecular weight of 366.32 g/mol, XLogP of 2.53, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,5,8,8'-tetrahydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene]-1-one is sourced from PubChem (CID 86345802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).