(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

C20H18O5 — CID 102584885

IUPAC(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
SMILESO=C1C[C@H](O)[C@H](O)[C@H]2C1=CCCC21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H18O5/c21-13-10-14(22)19(23)18-12(13)6-3-9-20(18)24-15-7-1-4-11-5-2-8-16(25-20)17(11)15/h1-2,4-8,14,18-19,22-23H,3,9-10H2/t14-,18+,19-/m0/s1
InChIKeyQZXGWZACFKTEPU-KYNGSXCRSA-N
MW338.36 g/mol
LogP2.34
Rot. Bonds

About (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

(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 (PubChem CID 102584885) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102584885
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(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
SMILESO=C1C[C@H](O)[C@H](O)[C@H]2C1=CCCC21Oc2cccc3cccc(c23)O1
InChIInChI=1S/C20H18O5/c21-13-10-14(22)19(23)18-12(13)6-3-9-20(18)24-15-7-1-4-11-5-2-8-16(25-20)17(11)15/h1-2,4-8,14,18-19,22-23H,3,9-10H2/t14-,18+,19-/m0/s1
InChIKeyQZXGWZACFKTEPU-KYNGSXCRSA-N
XLogP2.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
Rhytidenone A
CID 139043988
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
(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
(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
CID 132937020
CID 132937020
(1R,5S,7S,8S,9R)-5,7,8,9-tetrahydroxyspiro[11-oxatricyclo[4.4.1.01,6]undec-3-ene-10,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-2-one
CID 162974907
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
(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
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
CID 132600298
CID 132600298

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H](O)[C@H](O)[C@H]2C1=CCCC21Oc2cccc3cccc(c23)O1.
What is the InChIKey of (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?
The InChIKey is QZXGWZACFKTEPU-KYNGSXCRSA-N. The full InChI is InChI=1S/C20H18O5/c21-13-10-14(22)19(23)18-12(13)6-3-9-20(18)24-15-7-1-4-11-5-2-8-16(25-20)17(11)15/h1-2,4-8,14,18-19,22-23H,3,9-10H2/t14-,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.36 g/mol, XLogP of 2.34, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102584885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).