(3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

C15H20O3S — CID 10967919

IUPAC(3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCc1ccc([S@](=O)CC2(C)O[C@H]3CCC[C@H]3O2)cc1
InChIInChI=1S/C15H20O3S/c1-11-6-8-12(9-7-11)19(16)10-15(2)17-13-4-3-5-14(13)18-15/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14+,15?,19-/m1/s1
InChIKeyOGCPNVFKBJZEEG-DEARQKLMSA-N
MW280.39 g/mol
LogP2.79
Rot. Bonds3

About (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole

(3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 10967919) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID10967919
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCc1ccc([S@](=O)CC2(C)O[C@H]3CCC[C@H]3O2)cc1
InChIInChI=1S/C15H20O3S/c1-11-6-8-12(9-7-11)19(16)10-15(2)17-13-4-3-5-14(13)18-15/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14+,15?,19-/m1/s1
InChIKeyOGCPNVFKBJZEEG-DEARQKLMSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (CID 10967919) is (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is Cc1ccc([S@](=O)CC2(C)O[C@H]3CCC[C@H]3O2)cc1.
What is the InChIKey of (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is OGCPNVFKBJZEEG-DEARQKLMSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11-6-8-12(9-7-11)19(16)10-15(2)17-13-4-3-5-14(13)18-15/h6-9,13-14H,3-5,10H2,1-2H3/t13-,14+,15?,19-/m1/s1.
What are the key properties of (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
(3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 280.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 10967919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).