(2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol

C13H22O4S — CID 169106852

IUPAC(2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol
SMILESCC1(C)OC[C@H](C[C@H]2OC3CCSCC3[C@H]2O)O1
InChIInChI=1S/C13H22O4S/c1-13(2)15-6-8(17-13)5-11-12(14)9-7-18-4-3-10(9)16-11/h8-12,14H,3-7H2,1-2H3/t8-,9?,10?,11+,12+/m0/s1
InChIKeyITNPVYFFXGXPKR-NPDAHYRHSA-N
MW274.38 g/mol
LogP1.41
Rot. Bonds2

About (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol

(2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol (PubChem CID 169106852) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol.

Molecular Properties

Compound Name(2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol
PubChem CID169106852
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name(2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol
SMILESCC1(C)OC[C@H](C[C@H]2OC3CCSCC3[C@H]2O)O1
InChIInChI=1S/C13H22O4S/c1-13(2)15-6-8(17-13)5-11-12(14)9-7-18-4-3-10(9)16-11/h8-12,14H,3-7H2,1-2H3/t8-,9?,10?,11+,12+/m0/s1
InChIKeyITNPVYFFXGXPKR-NPDAHYRHSA-N
XLogP1.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol?
The IUPAC name of (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol (CID 169106852) is (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol.
What is the SMILES notation for (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol?
The canonical SMILES for (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol is CC1(C)OC[C@H](C[C@H]2OC3CCSCC3[C@H]2O)O1.
What is the InChIKey of (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol?
The InChIKey is ITNPVYFFXGXPKR-NPDAHYRHSA-N. The full InChI is InChI=1S/C13H22O4S/c1-13(2)15-6-8(17-13)5-11-12(14)9-7-18-4-3-10(9)16-11/h8-12,14H,3-7H2,1-2H3/t8-,9?,10?,11+,12+/m0/s1.
What are the key properties of (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol?
(2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol has a molecular weight of 274.38 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-3-ol is sourced from PubChem (CID 169106852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).