(3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C17H24O4S — CID 139250266

IUPAC(3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCc1cccc(C)c1S[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H24O4S/c1-9-7-6-8-10(2)15(9)22-16-14-13(12(18)11(3)19-16)20-17(4,5)21-14/h6-8,11-14,16,18H,1-5H3/t11-,12-,13+,14+,16-/m0/s1
InChIKeyZUWUWZVAFPUZDC-JAAXMTQOSA-N
MW324.44 g/mol
LogP3.02
Rot. Bonds2

About (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 139250266) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID139250266
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCc1cccc(C)c1S[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H24O4S/c1-9-7-6-8-10(2)15(9)22-16-14-13(12(18)11(3)19-16)20-17(4,5)21-14/h6-8,11-14,16,18H,1-5H3/t11-,12-,13+,14+,16-/m0/s1
InChIKeyZUWUWZVAFPUZDC-JAAXMTQOSA-N
XLogP3.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

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(2R,3R,4S,5S,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70884288
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(4R,7R)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670879
(4R,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
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(4S,7R)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670881
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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 139250266) is (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is Cc1cccc(C)c1S[C@@H]1O[C@@H](C)[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is ZUWUWZVAFPUZDC-JAAXMTQOSA-N. The full InChI is InChI=1S/C17H24O4S/c1-9-7-6-8-10(2)15(9)22-16-14-13(12(18)11(3)19-16)20-17(4,5)21-14/h6-8,11-14,16,18H,1-5H3/t11-,12-,13+,14+,16-/m0/s1.
What are the key properties of (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 324.44 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 139250266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).