[(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol

C11H20O4S — CID 162420133

IUPAC[(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESCCC1(CC)O[C@H]2CSC(CO)(CO)[C@H]2O1
InChIInChI=1S/C11H20O4S/c1-3-11(4-2)14-8-5-16-10(6-12,7-13)9(8)15-11/h8-9,12-13H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyGZXTZQRILCWTJP-IUCAKERBSA-N
MW248.34 g/mol
LogP0.76
Rot. Bonds4

About [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol

[(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol (PubChem CID 162420133) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
PubChem CID162420133
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name[(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESCCC1(CC)O[C@H]2CSC(CO)(CO)[C@H]2O1
InChIInChI=1S/C11H20O4S/c1-3-11(4-2)14-8-5-16-10(6-12,7-13)9(8)15-11/h8-9,12-13H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyGZXTZQRILCWTJP-IUCAKERBSA-N
XLogP0.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol with MolForge

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Related Compounds

[(3aS,4R,6aR)-4-ethynyl-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 154718949
5-(Ethylsulfanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 295502
1,2-O-(1-Methylethylidene)-4-thiopentofuranose
CID 537466
((3aS,4R,6aR)-2,2-Dimethyltetrahydrothieno[3,4-d][1,3]dioxol-4-yl)methanol
CID 11063220
(1R)-1-((3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxol-4-yl)-ethane-1,2-diol
CID 11096141
(1S)-1-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 16735501
1-(2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol
CID 18446723
[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 29928061
[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methanol
CID 29928067
(2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)methanol
CID 45358189
(1S)-1-(2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol
CID 58840844
1-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 59356311

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The IUPAC name of [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol (CID 162420133) is [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol.
What is the SMILES notation for [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The canonical SMILES for [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol is CCC1(CC)O[C@H]2CSC(CO)(CO)[C@H]2O1.
What is the InChIKey of [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The InChIKey is GZXTZQRILCWTJP-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20O4S/c1-3-11(4-2)14-8-5-16-10(6-12,7-13)9(8)15-11/h8-9,12-13H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
[(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol has a molecular weight of 248.34 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,2-diethyl-4-(hydroxymethyl)-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol is sourced from PubChem (CID 162420133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).