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

C18H22O4S — CID 11348217

IUPAC2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
SMILESCC1(C)OC[C@H](C(Sc2ccccc2)C2C(=O)CCCC2=O)O1
InChIInChI=1S/C18H22O4S/c1-18(2)21-11-15(22-18)17(23-12-7-4-3-5-8-12)16-13(19)9-6-10-14(16)20/h3-5,7-8,15-17H,6,9-11H2,1-2H3/t15-,17?/m1/s1
InChIKeyRWBUSRCRQJQKCN-LDCVWXEPSA-N
MW334.44 g/mol
LogP3.24
Rot. Bonds4

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

2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione (PubChem CID 11348217) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
PubChem CID11348217
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione
SMILESCC1(C)OC[C@H](C(Sc2ccccc2)C2C(=O)CCCC2=O)O1
InChIInChI=1S/C18H22O4S/c1-18(2)21-11-15(22-18)17(23-12-7-4-3-5-8-12)16-13(19)9-6-10-14(16)20/h3-5,7-8,15-17H,6,9-11H2,1-2H3/t15-,17?/m1/s1
InChIKeyRWBUSRCRQJQKCN-LDCVWXEPSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione (CID 11348217) is 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione is CC1(C)OC[C@H](C(Sc2ccccc2)C2C(=O)CCCC2=O)O1.
What is the InChIKey of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione?
The InChIKey is RWBUSRCRQJQKCN-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H22O4S/c1-18(2)21-11-15(22-18)17(23-12-7-4-3-5-8-12)16-13(19)9-6-10-14(16)20/h3-5,7-8,15-17H,6,9-11H2,1-2H3/t15-,17?/m1/s1.
What are the key properties of 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione?
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohexane-1,3-dione has a molecular weight of 334.44 g/mol, XLogP of 3.24, 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]cyclohexane-1,3-dione is sourced from PubChem (CID 11348217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).