methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate

C26H38O4S — CID 56984328

IUPACmethyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C=C[C@H](C(C)C)CCC(OC2CCCCO2)CCC1
InChIInChI=1S/C26H38O4S/c1-20(2)21-14-15-22(30-24-13-7-8-19-29-24)10-9-17-26(18-16-21,25(27)28-3)31-23-11-5-4-6-12-23/h4-6,11-12,16,18,20-22,24H,7-10,13-15,17,19H2,1-3H3/t21-,22?,24?,26?/m1/s1
InChIKeyXSWWVSVBSLWRMJ-DQISMMRMSA-N
MW446.65 g/mol
LogP6.39
Rot. Bonds6

About methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate

methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate (PubChem CID 56984328) has the molecular formula C26H38O4S and a molecular weight of 446.65 g/mol. Its IUPAC name is methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
PubChem CID56984328
Molecular FormulaC26H38O4S
Molecular Weight446.65 g/mol
Exact Mass446.25
IUPAC Namemethyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate
SMILESCOC(=O)C1(Sc2ccccc2)C=C[C@H](C(C)C)CCC(OC2CCCCO2)CCC1
InChIInChI=1S/C26H38O4S/c1-20(2)21-14-15-22(30-24-13-7-8-19-29-24)10-9-17-26(18-16-21,25(27)28-3)31-23-11-5-4-6-12-23/h4-6,11-12,16,18,20-22,24H,7-10,13-15,17,19H2,1-3H3/t21-,22?,24?,26?/m1/s1
InChIKeyXSWWVSVBSLWRMJ-DQISMMRMSA-N
XLogP6.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate?
The IUPAC name of methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate (CID 56984328) is methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate.
What is the SMILES notation for methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate?
The canonical SMILES for methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate is COC(=O)C1(Sc2ccccc2)C=C[C@H](C(C)C)CCC(OC2CCCCO2)CCC1.
What is the InChIKey of methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate?
The InChIKey is XSWWVSVBSLWRMJ-DQISMMRMSA-N. The full InChI is InChI=1S/C26H38O4S/c1-20(2)21-14-15-22(30-24-13-7-8-19-29-24)10-9-17-26(18-16-21,25(27)28-3)31-23-11-5-4-6-12-23/h4-6,11-12,16,18,20-22,24H,7-10,13-15,17,19H2,1-3H3/t21-,22?,24?,26?/m1/s1.
What are the key properties of methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate?
methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate has a molecular weight of 446.65 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-7-(oxan-2-yloxy)-1-phenylsulfanyl-4-propan-2-ylcyclodec-2-ene-1-carboxylate is sourced from PubChem (CID 56984328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).