dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate

C18H22O6S — CID 102072633

IUPACdimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C2(C1)OCCO2
InChIInChI=1S/C18H22O6S/c1-21-15(19)17(16(20)22-2)10-13(18(12-17)23-8-9-24-18)11-25-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyAQVCVMKFTSAGJU-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.26
Rot. Bonds5

About dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate

dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate (PubChem CID 102072633) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
PubChem CID102072633
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Namedimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C2(C1)OCCO2
InChIInChI=1S/C18H22O6S/c1-21-15(19)17(16(20)22-2)10-13(18(12-17)23-8-9-24-18)11-25-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
InChIKeyAQVCVMKFTSAGJU-UHFFFAOYSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
Dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 11396501
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519
Ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 145810676
methyl 2-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-2-phenylsulfanylacetate
CID 11267687
methyl (3aS,4R,6S,6aR)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylmethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 72702730
(7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid
CID 101199188
methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 101199192

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate?
The IUPAC name of dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate (CID 102072633) is dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate.
What is the SMILES notation for dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate?
The canonical SMILES for dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CSc2ccccc2)C2(C1)OCCO2.
What is the InChIKey of dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate?
The InChIKey is AQVCVMKFTSAGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-21-15(19)17(16(20)22-2)10-13(18(12-17)23-8-9-24-18)11-25-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3.
What are the key properties of dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate?
dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate is sourced from PubChem (CID 102072633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).