(4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline

C14H28O3SSi — CID 155764669

IUPAC(4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
SMILESCO[C@H]1CS[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C14H28O3SSi/c1-13(2,3)19(14(4,5)6)16-8-11-12(17-19)10(15-7)9-18-11/h10-12H,8-9H2,1-7H3/t10-,11+,12-/m0/s1
InChIKeyZYLVYHLJHHSPJR-TUAOUCFPSA-N
MW304.53 g/mol
LogP3.57
Rot. Bonds1

About (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline

(4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline (PubChem CID 155764669) has the molecular formula C14H28O3SSi and a molecular weight of 304.53 g/mol. Its IUPAC name is (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline.

Molecular Properties

Compound Name(4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
PubChem CID155764669
Molecular FormulaC14H28O3SSi
Molecular Weight304.53 g/mol
Exact Mass304.15
IUPAC Name(4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
SMILESCO[C@H]1CS[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C14H28O3SSi/c1-13(2,3)19(14(4,5)6)16-8-11-12(17-19)10(15-7)9-18-11/h10-12H,8-9H2,1-7H3/t10-,11+,12-/m0/s1
InChIKeyZYLVYHLJHHSPJR-TUAOUCFPSA-N
XLogP3.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline with MolForge

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Launch Full Analysis

Related Compounds

(4aR,6S,8aR)-2,2-ditert-butyl-6-methoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 10881137
(3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol
CID 164929046
(4aR,6S,8aR)-2,2-ditert-butyl-6-cyclohexyloxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 10959570
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] 2-diazoacetate
CID 102378005
[(4aR,6R,7R,7aR)-6-azido-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl]oxy-tert-butyl-dimethylsilane
CID 122403252
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10963390
[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 101092857
(1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one
CID 101333387
(3R,3aR,6R,6aS)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 7168228
(3S,3aS,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 13002871
(3S,3aR,6S,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3S,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;(3R,3aR,6R,6aR)-3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;3,6-dimethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 159029439
[(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 25149480

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The IUPAC name of (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline (CID 155764669) is (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline.
What is the SMILES notation for (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The canonical SMILES for (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline is CO[C@H]1CS[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12.
What is the InChIKey of (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
The InChIKey is ZYLVYHLJHHSPJR-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H28O3SSi/c1-13(2,3)19(14(4,5)6)16-8-11-12(17-19)10(15-7)9-18-11/h10-12H,8-9H2,1-7H3/t10-,11+,12-/m0/s1.
What are the key properties of (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline?
(4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline has a molecular weight of 304.53 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 155764669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).