(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol

C13H24O4S — CID 54528686

IUPAC(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
SMILESCC[C@H]1S[C@H](CC)[C@H](O)[C@@H]2OC(C)(C)O[C@H]2[C@H]1O
InChIInChI=1S/C13H24O4S/c1-5-7-9(14)11-12(17-13(3,4)16-11)10(15)8(6-2)18-7/h7-12,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+,11+,12+/m1/s1
InChIKeyYUYLEMXMUZAVSF-HAVMIZHYSA-N
MW276.40 g/mol
LogP1.53
Rot. Bonds2

About (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol

(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol (PubChem CID 54528686) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol.

Molecular Properties

Compound Name(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
PubChem CID54528686
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
SMILESCC[C@H]1S[C@H](CC)[C@H](O)[C@@H]2OC(C)(C)O[C@H]2[C@H]1O
InChIInChI=1S/C13H24O4S/c1-5-7-9(14)11-12(17-13(3,4)16-11)10(15)8(6-2)18-7/h7-12,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+,11+,12+/m1/s1
InChIKeyYUYLEMXMUZAVSF-HAVMIZHYSA-N
XLogP1.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol with MolForge

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Related Compounds

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CID 163285082
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(3aR,6R,6aS)-4-azido-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 158055490
(3aS,4R,6R,7R,7aR)-6-ethylsulfanyl-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 67062942
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(3aR,4S,5R,6R,6aS)-6-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
CID 10824321
(3aS,4R)-4-ethyl-2,2-dimethyl-5-oxido-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 58682836
6-amino-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 123986902
(3aR,4S,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11368010
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The IUPAC name of (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol (CID 54528686) is (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol.
What is the SMILES notation for (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The canonical SMILES for (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol is CC[C@H]1S[C@H](CC)[C@H](O)[C@@H]2OC(C)(C)O[C@H]2[C@H]1O.
What is the InChIKey of (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The InChIKey is YUYLEMXMUZAVSF-HAVMIZHYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-7-9(14)11-12(17-13(3,4)16-11)10(15)8(6-2)18-7/h7-12,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+,11+,12+/m1/s1.
What are the key properties of (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol has a molecular weight of 276.40 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol is sourced from PubChem (CID 54528686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).