S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate

C20H29NO5S — CID 58975287

IUPACS-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
SMILESCCC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C2CCOC21C
InChIInChI=1S/C20H29NO5S/c1-3-14(22)10-12-27-18(25)20(16(23)13-7-5-4-6-8-13)19(2)15(9-11-26-19)17(24)21-20/h5,7,13,15-16,23H,3-4,6,8-12H2,1-2H3,(H,21,24)
InChIKeyBLQMSWBXEGHILF-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.00
Rot. Bonds7

About S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate

S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate (PubChem CID 58975287) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate.

Molecular Properties

Compound NameS-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
PubChem CID58975287
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC NameS-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
SMILESCCC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C2CCOC21C
InChIInChI=1S/C20H29NO5S/c1-3-14(22)10-12-27-18(25)20(16(23)13-7-5-4-6-8-13)19(2)15(9-11-26-19)17(24)21-20/h5,7,13,15-16,23H,3-4,6,8-12H2,1-2H3,(H,21,24)
InChIKeyBLQMSWBXEGHILF-UHFFFAOYSA-N
XLogP2.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
The IUPAC name of S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate (CID 58975287) is S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate.
What is the SMILES notation for S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
The canonical SMILES for S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate is CCC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C2CCOC21C.
What is the InChIKey of S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
The InChIKey is BLQMSWBXEGHILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-3-14(22)10-12-27-18(25)20(16(23)13-7-5-4-6-8-13)19(2)15(9-11-26-19)17(24)21-20/h5,7,13,15-16,23H,3-4,6,8-12H2,1-2H3,(H,21,24).
What are the key properties of S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate has a molecular weight of 395.52 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxopentyl) 6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate is sourced from PubChem (CID 58975287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).