(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide

C10H16O8S — CID 88936698

IUPAC(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide
SMILESCO[C@H]1OC2COS(=O)(=O)O[C@H]2[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C10H16O8S/c1-10(2)16-7-6-5(4-14-19(11,12)18-6)15-9(13-3)8(7)17-10/h5-9H,4H2,1-3H3/t5?,6-,7+,8?,9+/m1/s1
InChIKeyMBIDPTZUJXRXFP-IPVXCSAOSA-N
MW296.30 g/mol
LogP-0.46
Rot. Bonds1

About (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide

(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide (PubChem CID 88936698) has the molecular formula C10H16O8S and a molecular weight of 296.30 g/mol. Its IUPAC name is (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide.

Molecular Properties

Compound Name(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide
PubChem CID88936698
Molecular FormulaC10H16O8S
Molecular Weight296.30 g/mol
Exact Mass296.06
IUPAC Name(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide
SMILESCO[C@H]1OC2COS(=O)(=O)O[C@H]2[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C10H16O8S/c1-10(2)16-7-6-5(4-14-19(11,12)18-6)15-9(13-3)8(7)17-10/h5-9H,4H2,1-3H3/t5?,6-,7+,8?,9+/m1/s1
InChIKeyMBIDPTZUJXRXFP-IPVXCSAOSA-N
XLogP-0.46
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide with MolForge

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Related Compounds

(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
4-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3,2-dioxathiolane 2,2-dioxide
CID 15451350
(4aR,6S,7R,8R,8aS)-6-methoxy-7,8-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(4aR,6R,7R,8R,8aS)-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxathiine 2,2-dioxide;(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11λ6-thiatricyclo[6.4.0.02,6]dodecane 11,11-dioxide
CID 160661525
(4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 122497048
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 135077966
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615
(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 124796254
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
[(3aS,4R,6R,6aS)-6-[(4R)-2-methoxy-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11335702
[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595
[(4R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123304821

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide?
The IUPAC name of (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide (CID 88936698) is (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide.
What is the SMILES notation for (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide?
The canonical SMILES for (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide is CO[C@H]1OC2COS(=O)(=O)O[C@H]2[C@@H]2OC(C)(C)OC12.
What is the InChIKey of (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide?
The InChIKey is MBIDPTZUJXRXFP-IPVXCSAOSA-N. The full InChI is InChI=1S/C10H16O8S/c1-10(2)16-7-6-5(4-14-19(11,12)18-6)15-9(13-3)8(7)17-10/h5-9H,4H2,1-3H3/t5?,6-,7+,8?,9+/m1/s1.
What are the key properties of (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide?
(1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide has a molecular weight of 296.30 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S)-7-methoxy-4,4-dimethyl-3,5,8,11,13-pentaoxa-12λ6-thiatricyclo[7.4.0.02,6]tridecane 12,12-dioxide is sourced from PubChem (CID 88936698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).