(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

C11H20O4S — CID 67062942

IUPAC(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
SMILESCCS[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H20O4S/c1-5-16-10-7(12)9-8(6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyJCSCPCODNFLVFQ-HOTMZDKISA-N
MW248.34 g/mol
LogP1.37
Rot. Bonds2

About (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

(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 (PubChem CID 67062942) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67062942
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name(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
SMILESCCS[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H20O4S/c1-5-16-10-7(12)9-8(6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyJCSCPCODNFLVFQ-HOTMZDKISA-N
XLogP1.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
CID 10783947
(2S,3R,4R,5R,6S)-2-ethylsulfanyl-6-methyloxane-3,4,5-triol
CID 11138309
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(6S,8S,8aR)-6-ethylsulfanyl-8-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71158680
(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
(3aR,4S,7S,7aS)-2,2,4-trimethyl-6-nitro-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 134895585
(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
[(3aS,4R,7R,7aS)-7-acetyloxy-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 101138668
(3aR,4S,6R,6aR)-4-chloro-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101076376

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is JCSCPCODNFLVFQ-HOTMZDKISA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-16-10-7(12)9-8(6(2)13-10)14-11(3,4)15-9/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9-,10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 248.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67062942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).