(3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol

C14H24O4S2 — CID 134931665

IUPAC(3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
SMILESCO[C@@H]1CC2(CC(O)[C@H]3OC(C)(C)O[C@@H]31)SCCCS2
InChIInChI=1S/C14H24O4S2/c1-13(2)17-11-9(15)7-14(19-5-4-6-20-14)8-10(16-3)12(11)18-13/h9-12,15H,4-8H2,1-3H3/t9?,10-,11-,12-/m1/s1
InChIKeyBTBWCTZIKSVWRJ-OMQAKBTRSA-N
MW320.48 g/mol
LogP2.24
Rot. Bonds1

About (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol

(3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol (PubChem CID 134931665) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol.

Molecular Properties

Compound Name(3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
PubChem CID134931665
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name(3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
SMILESCO[C@@H]1CC2(CC(O)[C@H]3OC(C)(C)O[C@@H]31)SCCCS2
InChIInChI=1S/C14H24O4S2/c1-13(2)17-11-9(15)7-14(19-5-4-6-20-14)8-10(16-3)12(11)18-13/h9-12,15H,4-8H2,1-3H3/t9?,10-,11-,12-/m1/s1
InChIKeyBTBWCTZIKSVWRJ-OMQAKBTRSA-N
XLogP2.24
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol with MolForge

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Related Compounds

(1S,2S)-1-(1,3-dithian-2-yl)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 392653
1-(1,3-Dithian-2-yl)-2-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 496544
(2S,3S,4S,5R,6S)-2-(1,3-dithiolan-2-yl)-6-methoxyoxane-3,4,5-triol
CID 14353192
(3'aS,4'S,8'S,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
CID 100948344
(3'aS,4'R,8'R,8'aR)-4'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol
CID 100948349
(R)-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
CID 101684991
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 101684992
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(R)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937196
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(4S,5R)-5-[(S)-1,3-dithian-2-yl(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134937722
3,4:5,6-Di-O-isopropylidene-d-glucose-1-(trimethylenedithioacetal)
CID 577220
2,4:5,6-Di-O-isopropylidene-d-glucose-1-(trimethylenedithioacetal)
CID 577221
2,3:5,6-Di-O-isopropylidene-d-glucose-1-(trimethylenedithioacetal)
CID 577222

Frequently Asked Questions

What is the IUPAC name of (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
The IUPAC name of (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol (CID 134931665) is (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol.
What is the SMILES notation for (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
The canonical SMILES for (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol is CO[C@@H]1CC2(CC(O)[C@H]3OC(C)(C)O[C@@H]31)SCCCS2.
What is the InChIKey of (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
The InChIKey is BTBWCTZIKSVWRJ-OMQAKBTRSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-13(2)17-11-9(15)7-14(19-5-4-6-20-14)8-10(16-3)12(11)18-13/h9-12,15H,4-8H2,1-3H3/t9?,10-,11-,12-/m1/s1.
What are the key properties of (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol?
(3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol has a molecular weight of 320.48 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'R,8'aR)-4'-methoxy-2',2'-dimethylspiro[1,3-dithiane-2,6'-3a,4,5,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole]-8'-ol is sourced from PubChem (CID 134931665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).