[(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol

C16H28O6S — CID 14886102

IUPAC[(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
SMILESCCS[C@]1(CO)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H28O6S/c1-6-23-16(9-17)7-10-12(21-15(4,5)19-10)13(22-16)11-8-18-14(2,3)20-11/h10-13,17H,6-9H2,1-5H3/t10-,11-,12-,13-,16+/m1/s1
InChIKeyIPPWKNXFPXRPQU-ZPFNRVMVSA-N
MW348.46 g/mol
LogP1.89
Rot. Bonds4

About [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol

[(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol (PubChem CID 14886102) has the molecular formula C16H28O6S and a molecular weight of 348.46 g/mol. Its IUPAC name is [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
PubChem CID14886102
Molecular FormulaC16H28O6S
Molecular Weight348.46 g/mol
Exact Mass348.16
IUPAC Name[(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol
SMILESCCS[C@]1(CO)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C16H28O6S/c1-6-23-16(9-17)7-10-12(21-15(4,5)19-10)13(22-16)11-8-18-14(2,3)20-11/h10-13,17H,6-9H2,1-5H3/t10-,11-,12-,13-,16+/m1/s1
InChIKeyIPPWKNXFPXRPQU-ZPFNRVMVSA-N
XLogP1.89
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
The IUPAC name of [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol (CID 14886102) is [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol is CCS[C@]1(CO)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
The InChIKey is IPPWKNXFPXRPQU-ZPFNRVMVSA-N. The full InChI is InChI=1S/C16H28O6S/c1-6-23-16(9-17)7-10-12(21-15(4,5)19-10)13(22-16)11-8-18-14(2,3)20-11/h10-13,17H,6-9H2,1-5H3/t10-,11-,12-,13-,16+/m1/s1.
What are the key properties of [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol?
[(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol has a molecular weight of 348.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethylsulfanyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methanol is sourced from PubChem (CID 14886102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).