2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione

C19H24O4S — CID 11336994

IUPAC2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione
SMILESCC1(C)OC[C@H](C(Sc2ccccc2)C2C(=O)CCCCC2=O)O1
InChIInChI=1S/C19H24O4S/c1-19(2)22-12-16(23-19)18(24-13-8-4-3-5-9-13)17-14(20)10-6-7-11-15(17)21/h3-5,8-9,16-18H,6-7,10-12H2,1-2H3/t16-,18?/m1/s1
InChIKeyLFVUAHLBIFZMBT-PYUWXLGESA-N
MW348.46 g/mol
LogP3.63
Rot. Bonds4

About 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione

2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione (PubChem CID 11336994) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione.

Molecular Properties

Compound Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione
PubChem CID11336994
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione
SMILESCC1(C)OC[C@H](C(Sc2ccccc2)C2C(=O)CCCCC2=O)O1
InChIInChI=1S/C19H24O4S/c1-19(2)22-12-16(23-19)18(24-13-8-4-3-5-9-13)17-14(20)10-6-7-11-15(17)21/h3-5,8-9,16-18H,6-7,10-12H2,1-2H3/t16-,18?/m1/s1
InChIKeyLFVUAHLBIFZMBT-PYUWXLGESA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione with MolForge

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
S-phenyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-fluorobutanethioate
CID 143726041
S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 10864666
6-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decan-7-one
CID 14616956
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione?
The IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione (CID 11336994) is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione.
What is the SMILES notation for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione?
The canonical SMILES for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione is CC1(C)OC[C@H](C(Sc2ccccc2)C2C(=O)CCCCC2=O)O1.
What is the InChIKey of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione?
The InChIKey is LFVUAHLBIFZMBT-PYUWXLGESA-N. The full InChI is InChI=1S/C19H24O4S/c1-19(2)22-12-16(23-19)18(24-13-8-4-3-5-9-13)17-14(20)10-6-7-11-15(17)21/h3-5,8-9,16-18H,6-7,10-12H2,1-2H3/t16-,18?/m1/s1.
What are the key properties of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione?
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione has a molecular weight of 348.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cycloheptane-1,3-dione is sourced from PubChem (CID 11336994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).