(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

C14H18O3S — CID 134878547

IUPAC(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCC1(C)OC[C@H]2O[C@@H](Sc3ccccc3)C[C@H]2O1
InChIInChI=1S/C14H18O3S/c1-14(2)15-9-12-11(17-14)8-13(16-12)18-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyIOLOCYFXPKFSEW-UPJWGTAASA-N
MW266.36 g/mol
LogP3.05
Rot. Bonds2

About (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (PubChem CID 134878547) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
PubChem CID134878547
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCC1(C)OC[C@H]2O[C@@H](Sc3ccccc3)C[C@H]2O1
InChIInChI=1S/C14H18O3S/c1-14(2)15-9-12-11(17-14)8-13(16-12)18-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyIOLOCYFXPKFSEW-UPJWGTAASA-N
XLogP3.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine with MolForge

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite
CID 171558811
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11822582
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
Phenyl 2,3-O-isopropylidene-1-thio-alpha-D-rhamnopyranoside
CID 11220179
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
CID 11347488
(2S,3R,4S,5R)-3,4,5-trimethoxy-2-phenylsulfanyloxane
CID 11847238
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
(1S,2S,6R,7S,9R)-4,4,12,12-tetramethyl-7-phenylsulfanyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14332316
1,4-Dioxaspiro[4.5]dec-8-YL phenyl sulfide
CID 14469714

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (CID 134878547) is (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is CC1(C)OC[C@H]2O[C@@H](Sc3ccccc3)C[C@H]2O1.
What is the InChIKey of (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The InChIKey is IOLOCYFXPKFSEW-UPJWGTAASA-N. The full InChI is InChI=1S/C14H18O3S/c1-14(2)15-9-12-11(17-14)8-13(16-12)18-10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
(4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine has a molecular weight of 266.36 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is sourced from PubChem (CID 134878547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).