(1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one

C20H18O6 — CID 102069973

IUPAC(1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one
SMILESO=C1C[C@@H]2O[C@]3(O)CC[C@H](O)[C@H]1[C@@H]3C21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H18O6/c21-11-7-8-19(23)18-17(11)12(22)9-15(26-19)20(18)24-13-5-1-3-10-4-2-6-14(25-20)16(10)13/h1-6,11,15,17-18,21,23H,7-9H2/t11-,15-,17+,18-,19+/m0/s1
InChIKeyDPEHGHDGMHDDEP-XQOGOWKJSA-N
MW354.36 g/mol
LogP1.75
Rot. Bonds

About (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one

(1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one (PubChem CID 102069973) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one.

Molecular Properties

Compound Name(1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one
PubChem CID102069973
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one
SMILESO=C1C[C@@H]2O[C@]3(O)CC[C@H](O)[C@H]1[C@@H]3C21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H18O6/c21-11-7-8-19(23)18-17(11)12(22)9-15(26-19)20(18)24-13-5-1-3-10-4-2-6-14(25-20)16(10)13/h1-6,11,15,17-18,21,23H,7-9H2/t11-,15-,17+,18-,19+/m0/s1
InChIKeyDPEHGHDGMHDDEP-XQOGOWKJSA-N
XLogP1.75
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one with MolForge

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Related Compounds

5-hydroxyspiro[11-oxatricyclo[6.2.1.04,9]undec-6-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one
CID 163037296
(3S,4S,4aS)-3,4-dihydroxyspiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 118711057
(3S,4R,4aR)-3,4-dihydroxyspiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 102584885
(4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 139583207
(4'S,4'aS,8'R,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 163065359
4',6',7',8'a-tetrahydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,8'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-one
CID 85170753
3,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
CID 72771785
(1R,6S,7R,10S)-7,10-dihydroxyspiro[11-oxatricyclo[4.4.1.01,6]undeca-3,8-diene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
CID 51693578
(1'S,5'R,7'S,8'R)-8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodecane]-2',11'-dione
CID 101077062
(2S,3S,4R,6S,7R,10S)-spiro[11-oxatricyclo[4.4.1.01,6]undecane-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,3,4,7,10-pentol
CID 162900234
CID 132937020
CID 132937020
(1R,2R,5R,6R,7S)-spiro[11-oxatricyclo[4.4.1.01,6]undec-8-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2,5,7-triol
CID 38356079

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one?
The IUPAC name of (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one (CID 102069973) is (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one.
What is the SMILES notation for (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one?
The canonical SMILES for (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one is O=C1C[C@@H]2O[C@]3(O)CC[C@H](O)[C@H]1[C@@H]3C21Oc2cccc3cccc(c23)O1.
What is the InChIKey of (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one?
The InChIKey is DPEHGHDGMHDDEP-XQOGOWKJSA-N. The full InChI is InChI=1S/C20H18O6/c21-11-7-8-19(23)18-17(11)12(22)9-15(26-19)20(18)24-13-5-1-3-10-4-2-6-14(25-20)16(10)13/h1-6,11,15,17-18,21,23H,7-9H2/t11-,15-,17+,18-,19+/m0/s1.
What are the key properties of (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one?
(1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one has a molecular weight of 354.36 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R,9S)-5,8-dihydroxyspiro[11-oxatricyclo[6.2.1.04,9]undecane-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3-one is sourced from PubChem (CID 102069973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).