methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate

C15H18O4S — CID 101199192

IUPACmethyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate
SMILESCOC(=O)[C@H]1CC2(C[C@@H]1Sc1ccccc1)OCCO2
InChIInChI=1S/C15H18O4S/c1-17-14(16)12-9-15(18-7-8-19-15)10-13(12)20-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyGVVLDNSRUKJOTI-STQMWFEESA-N
MW294.37 g/mol
LogP2.47
Rot. Bonds3

About methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate

methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate (PubChem CID 101199192) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate
PubChem CID101199192
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate
SMILESCOC(=O)[C@H]1CC2(C[C@@H]1Sc1ccccc1)OCCO2
InChIInChI=1S/C15H18O4S/c1-17-14(16)12-9-15(18-7-8-19-15)10-13(12)20-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyGVVLDNSRUKJOTI-STQMWFEESA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate with MolForge

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Related Compounds

Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 59943995
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
(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 126639595
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519
[(2S,4S)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636472
[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
CID 10636473
methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630149
tert-butyl (1R,2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-phenylsulfanylcyclopent-3-ene-1-carboxylate
CID 16079607

Frequently Asked Questions

What is the IUPAC name of methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate (CID 101199192) is methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate is COC(=O)[C@H]1CC2(C[C@@H]1Sc1ccccc1)OCCO2.
What is the InChIKey of methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate?
The InChIKey is GVVLDNSRUKJOTI-STQMWFEESA-N. The full InChI is InChI=1S/C15H18O4S/c1-17-14(16)12-9-15(18-7-8-19-15)10-13(12)20-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate?
methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 101199192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).