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

C21H24O3S — CID 10871997

IUPAC(3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCc1ccc([S@](=O)CC2(Cc3ccccc3)O[C@H]3CCC[C@H]3O2)cc1
InChIInChI=1S/C21H24O3S/c1-16-10-12-18(13-11-16)25(22)15-21(14-17-6-3-2-4-7-17)23-19-8-5-9-20(19)24-21/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3/t19-,20+,21?,25-/m1/s1
InChIKeyDOMYDICUWMSODL-LHJDRNGCSA-N
MW356.49 g/mol
LogP4.01
Rot. Bonds5

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

(3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (PubChem CID 10871997) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
PubChem CID10871997
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name(3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
SMILESCc1ccc([S@](=O)CC2(Cc3ccccc3)O[C@H]3CCC[C@H]3O2)cc1
InChIInChI=1S/C21H24O3S/c1-16-10-12-18(13-11-16)25(22)15-21(14-17-6-3-2-4-7-17)23-19-8-5-9-20(19)24-21/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3/t19-,20+,21?,25-/m1/s1
InChIKeyDOMYDICUWMSODL-LHJDRNGCSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The IUPAC name of (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole (CID 10871997) is (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole.
What is the SMILES notation for (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The canonical SMILES for (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is Cc1ccc([S@](=O)CC2(Cc3ccccc3)O[C@H]3CCC[C@H]3O2)cc1.
What is the InChIKey of (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
The InChIKey is DOMYDICUWMSODL-LHJDRNGCSA-N. The full InChI is InChI=1S/C21H24O3S/c1-16-10-12-18(13-11-16)25(22)15-21(14-17-6-3-2-4-7-17)23-19-8-5-9-20(19)24-21/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3/t19-,20+,21?,25-/m1/s1.
What are the key properties of (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole?
(3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole has a molecular weight of 356.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole is sourced from PubChem (CID 10871997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).