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

C9H16O4S — CID 146347429

IUPAC[(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESCC1(C)O[C@H]2CSC(CO)(CO)[C@H]2O1
InChIInChI=1S/C9H16O4S/c1-8(2)12-6-3-14-9(4-10,5-11)7(6)13-8/h6-7,10-11H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyFHPAVVCOCNWIKP-BQBZGAKWSA-N
MW220.29 g/mol
LogP-0.02
Rot. Bonds2

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

[(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol (PubChem CID 146347429) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
PubChem CID146347429
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name[(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol
SMILESCC1(C)O[C@H]2CSC(CO)(CO)[C@H]2O1
InChIInChI=1S/C9H16O4S/c1-8(2)12-6-3-14-9(4-10,5-11)7(6)13-8/h6-7,10-11H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyFHPAVVCOCNWIKP-BQBZGAKWSA-N
XLogP-0.02
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The IUPAC name of [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol (CID 146347429) is [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol.
What is the SMILES notation for [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The canonical SMILES for [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol is CC1(C)O[C@H]2CSC(CO)(CO)[C@H]2O1.
What is the InChIKey of [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
The InChIKey is FHPAVVCOCNWIKP-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16O4S/c1-8(2)12-6-3-14-9(4-10,5-11)7(6)13-8/h6-7,10-11H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol?
[(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol has a molecular weight of 220.29 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methanol is sourced from PubChem (CID 146347429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).