1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione

C21H16O6S2 — CID 14896687

IUPAC1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione
SMILESCOC12OC(C(=O)c3ccccc31)C1(S2)SC2(OC)OC1C(=O)c1ccccc12
InChIInChI=1S/C21H16O6S2/c1-24-20-13-9-5-3-7-11(13)15(22)17(26-20)19(28-20)18-16(23)12-8-4-6-10-14(12)21(25-2,27-18)29-19/h3-10,17-18H,1-2H3
InChIKeyWCQSTQWHSPMNNB-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.25
Rot. Bonds2

About 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione

1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione (PubChem CID 14896687) has the molecular formula C21H16O6S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione.

Molecular Properties

Compound Name1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione
PubChem CID14896687
Molecular FormulaC21H16O6S2
Molecular Weight428.49 g/mol
Exact Mass428.04
IUPAC Name1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione
SMILESCOC12OC(C(=O)c3ccccc31)C1(S2)SC2(OC)OC1C(=O)c1ccccc12
InChIInChI=1S/C21H16O6S2/c1-24-20-13-9-5-3-7-11(13)15(22)17(26-20)19(28-20)18-16(23)12-8-4-6-10-14(12)21(25-2,27-18)29-19/h3-10,17-18H,1-2H3
InChIKeyWCQSTQWHSPMNNB-UHFFFAOYSA-N
XLogP3.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11347954
(1S,9R,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102011955
(1R,9S,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102011956
(1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102011965

Frequently Asked Questions

What is the IUPAC name of 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione?
The IUPAC name of 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione (CID 14896687) is 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione.
What is the SMILES notation for 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione?
The canonical SMILES for 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione is COC12OC(C(=O)c3ccccc31)C1(S2)SC2(OC)OC1C(=O)c1ccccc12.
What is the InChIKey of 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione?
The InChIKey is WCQSTQWHSPMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6S2/c1-24-20-13-9-5-3-7-11(13)15(22)17(26-20)19(28-20)18-16(23)12-8-4-6-10-14(12)21(25-2,27-18)29-19/h3-10,17-18H,1-2H3.
What are the key properties of 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione?
1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione has a molecular weight of 428.49 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-dimethoxy-10,10'-spirobi[12-oxa-11-thiatricyclo[7.2.1.02,7]dodeca-2,4,6-triene]-8,8'-dione is sourced from PubChem (CID 14896687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).