(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate

C15H19O5S- — CID 102017604

IUPAC(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H]([O-])O[C@H](CSc3ccccc3)[C@@H]2O1
InChIInChI=1S/C15H19O5S/c1-15(2)19-12-10(8-21-9-6-4-3-5-7-9)18-14(17)11(16)13(12)20-15/h3-7,10-14,16H,8H2,1-2H3/q-1/t10-,11-,12+,13-,14-/m1/s1
InChIKeyQWXFNGLBFIGRER-RKQHYHRCSA-N
MW311.38 g/mol
LogP0.74
Rot. Bonds3

About (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate

(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate (PubChem CID 102017604) has the molecular formula C15H19O5S- and a molecular weight of 311.38 g/mol. Its IUPAC name is (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate.

Molecular Properties

Compound Name(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate
PubChem CID102017604
Molecular FormulaC15H19O5S-
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate
SMILESCC1(C)O[C@@H]2[C@@H](O)[C@H]([O-])O[C@H](CSc3ccccc3)[C@@H]2O1
InChIInChI=1S/C15H19O5S/c1-15(2)19-12-10(8-21-9-6-4-3-5-7-9)18-14(17)11(16)13(12)20-15/h3-7,10-14,16H,8H2,1-2H3/q-1/t10-,11-,12+,13-,14-/m1/s1
InChIKeyQWXFNGLBFIGRER-RKQHYHRCSA-N
XLogP0.74
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate?
The IUPAC name of (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate (CID 102017604) is (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate.
What is the SMILES notation for (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate?
The canonical SMILES for (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate is CC1(C)O[C@@H]2[C@@H](O)[C@H]([O-])O[C@H](CSc3ccccc3)[C@@H]2O1.
What is the InChIKey of (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate?
The InChIKey is QWXFNGLBFIGRER-RKQHYHRCSA-N. The full InChI is InChI=1S/C15H19O5S/c1-15(2)19-12-10(8-21-9-6-4-3-5-7-9)18-14(17)11(16)13(12)20-15/h3-7,10-14,16H,8H2,1-2H3/q-1/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate?
(3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate has a molecular weight of 311.38 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-olate is sourced from PubChem (CID 102017604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).