(3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C10H18O5S — CID 70451350

IUPAC(3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCS[C@@H]1OC(CO)[C@@H]2OC(C)(C)OC2C1O
InChIInChI=1S/C10H18O5S/c1-10(2)14-7-5(4-11)13-9(16-3)6(12)8(7)15-10/h5-9,11-12H,4H2,1-3H3/t5?,6?,7-,8?,9-/m0/s1
InChIKeyXLQMZGMHUZDADS-DUKYRCAJSA-N
MW250.32 g/mol
LogP-0.05
Rot. Bonds2

About (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 70451350) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID70451350
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name(3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCS[C@@H]1OC(CO)[C@@H]2OC(C)(C)OC2C1O
InChIInChI=1S/C10H18O5S/c1-10(2)14-7-5(4-11)13-9(16-3)6(12)8(7)15-10/h5-9,11-12H,4H2,1-3H3/t5?,6?,7-,8?,9-/m0/s1
InChIKeyXLQMZGMHUZDADS-DUKYRCAJSA-N
XLogP-0.05
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 70451350) is (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CS[C@@H]1OC(CO)[C@@H]2OC(C)(C)OC2C1O.
What is the InChIKey of (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is XLQMZGMHUZDADS-DUKYRCAJSA-N. The full InChI is InChI=1S/C10H18O5S/c1-10(2)14-7-5(4-11)13-9(16-3)6(12)8(7)15-10/h5-9,11-12H,4H2,1-3H3/t5?,6?,7-,8?,9-/m0/s1.
What are the key properties of (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 250.32 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-4-(hydroxymethyl)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 70451350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).