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

C19H27NO6S — CID 58975290

IUPACmethyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C2CCOC21C
InChIInChI=1S/C19H27NO6S/c1-18-13(8-10-26-18)16(23)20-19(18,15(22)12-6-4-3-5-7-12)17(24)27-11-9-14(21)25-2/h4,6,12-13,15,22H,3,5,7-11H2,1-2H3,(H,20,23)
InChIKeyVRJRFJOZLRTXHN-UHFFFAOYSA-N
MW397.49 g/mol
LogP1.19
Rot. Bonds6

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

methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate (PubChem CID 58975290) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate
PubChem CID58975290
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Namemethyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C2CCOC21C
InChIInChI=1S/C19H27NO6S/c1-18-13(8-10-26-18)16(23)20-19(18,15(22)12-6-4-3-5-7-12)17(24)27-11-9-14(21)25-2/h4,6,12-13,15,22H,3,5,7-11H2,1-2H3,(H,20,23)
InChIKeyVRJRFJOZLRTXHN-UHFFFAOYSA-N
XLogP1.19
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate with MolForge

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Related Compounds

Cinnabaramide G
CID 16109815
methyl 3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16109825
methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16109826
methyl 3-[(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate
CID 16109828
(3AR,6R,6AS)-6-((S)-((S)-Cyclohex-2-enyl)(hydroxy)methyl)-6A-methyl-4-oxo-hexahydro-2H-furo(3,2-C)pyrrole-6-carbaldehyde
CID 11840981
methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrouro[2,3-c]pyrrole-6-carboxylate
CID 11301327
(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylic acid
CID 6540282
Methyl (2R,3S,4R)-2-((S)-((S)-cyclohex-2-en-1-yl)(hydroxy)methyl)-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11151571
Methyl 2-[cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxoprolinate
CID 129848318
methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 139215177
Methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16722267
tert-butyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11474144

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate (CID 58975290) is methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate is COC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C2CCOC21C.
What is the InChIKey of methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate?
The InChIKey is VRJRFJOZLRTXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-18-13(8-10-26-18)16(23)20-19(18,15(22)12-6-4-3-5-7-12)17(24)27-11-9-14(21)25-2/h4,6,12-13,15,22H,3,5,7-11H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate?
methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate has a molecular weight of 397.49 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[cyclohex-2-en-1-yl(hydroxy)methyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate is sourced from PubChem (CID 58975290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).