(3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C14H18O4S — CID 91694223

IUPAC(3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@H]2[C@H](COC(Sc3ccccc3)[C@@H]2O)O1
InChIInChI=1S/C14H18O4S/c1-14(2)17-10-8-16-13(11(15)12(10)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12-,13?/m0/s1
InChIKeyFHXNVMNONUTCOE-FXJUQPSGSA-N
MW282.36 g/mol
LogP2.02
Rot. Bonds2

About (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 91694223) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID91694223
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC1(C)O[C@H]2[C@H](COC(Sc3ccccc3)[C@@H]2O)O1
InChIInChI=1S/C14H18O4S/c1-14(2)17-10-8-16-13(11(15)12(10)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12-,13?/m0/s1
InChIKeyFHXNVMNONUTCOE-FXJUQPSGSA-N
XLogP2.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-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,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 91694223) is (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CC1(C)O[C@H]2[C@H](COC(Sc3ccccc3)[C@@H]2O)O1.
What is the InChIKey of (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is FHXNVMNONUTCOE-FXJUQPSGSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2)17-10-8-16-13(11(15)12(10)18-14)19-9-6-4-3-5-7-9/h3-7,10-13,15H,8H2,1-2H3/t10-,11+,12-,13?/m0/s1.
What are the key properties of (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 282.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 91694223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).