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

C15H20O4S — CID 11220179

IUPAC(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@H]1O[C@H](Sc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C15H20O4S/c1-9-11(16)12-13(19-15(2,3)18-12)14(17-9)20-10-7-5-4-6-8-10/h4-9,11-14,16H,1-3H3/t9-,11-,12+,13+,14-/m1/s1
InChIKeyYOEZBAWYJHTIPW-QKGWFMCXSA-N
MW296.39 g/mol
LogP2.40
Rot. Bonds2

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

(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 11220179) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID11220179
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC[C@H]1O[C@H](Sc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C15H20O4S/c1-9-11(16)12-13(19-15(2,3)18-12)14(17-9)20-10-7-5-4-6-8-10/h4-9,11-14,16H,1-3H3/t9-,11-,12+,13+,14-/m1/s1
InChIKeyYOEZBAWYJHTIPW-QKGWFMCXSA-N
XLogP2.40
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-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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CID 127028585
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CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
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CID 11437587
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CID 11644661

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 11220179) is (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is C[C@H]1O[C@H](Sc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is YOEZBAWYJHTIPW-QKGWFMCXSA-N. The full InChI is InChI=1S/C15H20O4S/c1-9-11(16)12-13(19-15(2,3)18-12)14(17-9)20-10-7-5-4-6-8-10/h4-9,11-14,16H,1-3H3/t9-,11-,12+,13+,14-/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 296.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 11220179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).