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

C19H29NO6S — CID 143576002

IUPACS-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
SMILESCOC(O)CCSC(=O)C1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)C2CCO[C@@]21C
InChIInChI=1S/C19H29NO6S/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/h4,6,12-15,21-22H,3,5,7-11H2,1-2H3,(H,20,23)/t12-,13?,14?,15+,18+,19?/m1/s1
InChIKeyGVBNDUHVCIPMAU-CKYDNIDGSA-N
MW399.51 g/mol
LogP0.98
Rot. Bonds7

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

S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate (PubChem CID 143576002) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate.

Molecular Properties

Compound NameS-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
PubChem CID143576002
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC NameS-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate
SMILESCOC(O)CCSC(=O)C1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)C2CCO[C@@]21C
InChIInChI=1S/C19H29NO6S/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/h4,6,12-15,21-22H,3,5,7-11H2,1-2H3,(H,20,23)/t12-,13?,14?,15+,18+,19?/m1/s1
InChIKeyGVBNDUHVCIPMAU-CKYDNIDGSA-N
XLogP0.98
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
The IUPAC name of S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate (CID 143576002) is S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate.
What is the SMILES notation for S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
The canonical SMILES for S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate is COC(O)CCSC(=O)C1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)C2CCO[C@@]21C.
What is the InChIKey of S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
The InChIKey is GVBNDUHVCIPMAU-CKYDNIDGSA-N. The full InChI is InChI=1S/C19H29NO6S/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/h4,6,12-15,21-22H,3,5,7-11H2,1-2H3,(H,20,23)/t12-,13?,14?,15+,18+,19?/m1/s1.
What are the key properties of S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate?
S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate has a molecular weight of 399.51 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxy-3-methoxypropyl) (6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbothioate is sourced from PubChem (CID 143576002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).