1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone

C21H20O4S — CID 19000644

IUPAC1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCOC1(c2ccccc2)OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C21H20O4S/c1-23-21(15-8-4-2-5-9-15)24-19-13-12-17(20(19)25-21)18(22)14-26-16-10-6-3-7-11-16/h2-12,19-20H,13-14H2,1H3
InChIKeyKFSSIDIELNXLAX-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.92
Rot. Bonds6

About 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone

1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (PubChem CID 19000644) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
PubChem CID19000644
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCOC1(c2ccccc2)OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C21H20O4S/c1-23-21(15-8-4-2-5-9-15)24-19-13-12-17(20(19)25-21)18(22)14-26-16-10-6-3-7-11-16/h2-12,19-20H,13-14H2,1H3
InChIKeyKFSSIDIELNXLAX-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (CID 19000644) is 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is COC1(c2ccccc2)OC2CC=C(C(=O)CSc3ccccc3)C2O1.
What is the InChIKey of 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The InChIKey is KFSSIDIELNXLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-23-21(15-8-4-2-5-9-15)24-19-13-12-17(20(19)25-21)18(22)14-26-16-10-6-3-7-11-16/h2-12,19-20H,13-14H2,1H3.
What are the key properties of 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone has a molecular weight of 368.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-phenyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 19000644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).