dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate

C17H28O5S — CID 15249281

IUPACdimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
SMILESCCS(C[C@]12CC[C@H](C[C@H]1O)C2(C)C)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H28O5S/c1-6-23(13(14(19)21-4)15(20)22-5)10-17-8-7-11(9-12(17)18)16(17,2)3/h11-12,18H,6-10H2,1-5H3/t11-,12-,17-,23?/m1/s1
InChIKeyCQKLGLJNNVHKPY-CLAOXWAFSA-N
MW344.47 g/mol
LogP1.98
Rot. Bonds5

About dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate

dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate (PubChem CID 15249281) has the molecular formula C17H28O5S and a molecular weight of 344.47 g/mol. Its IUPAC name is dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
PubChem CID15249281
Molecular FormulaC17H28O5S
Molecular Weight344.47 g/mol
Exact Mass344.17
IUPAC Namedimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
SMILESCCS(C[C@]12CC[C@H](C[C@H]1O)C2(C)C)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H28O5S/c1-6-23(13(14(19)21-4)15(20)22-5)10-17-8-7-11(9-12(17)18)16(17,2)3/h11-12,18H,6-10H2,1-5H3/t11-,12-,17-,23?/m1/s1
InChIKeyCQKLGLJNNVHKPY-CLAOXWAFSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
The IUPAC name of dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate (CID 15249281) is dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
The canonical SMILES for dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate is CCS(C[C@]12CC[C@H](C[C@H]1O)C2(C)C)=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
The InChIKey is CQKLGLJNNVHKPY-CLAOXWAFSA-N. The full InChI is InChI=1S/C17H28O5S/c1-6-23(13(14(19)21-4)15(20)22-5)10-17-8-7-11(9-12(17)18)16(17,2)3/h11-12,18H,6-10H2,1-5H3/t11-,12-,17-,23?/m1/s1.
What are the key properties of dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate?
dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate has a molecular weight of 344.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate is sourced from PubChem (CID 15249281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).