S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate

C18H27NO11S2 — CID 158313936

IUPACS-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
SMILESCC(=O)S[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].COCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2SC(C)=O
InChIInChI=1S/C10H16O5S.C8H11NO6S/c1-6(11)16-8-4-14-9-7(15-5-12-2)3-13-10(8)9;1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h7-10H,3-5H2,1-2H3;5-8H,2-3H2,1H3/t7-,8+,9-,10-;5-,6+,7-,8-/m11/s1
InChIKeyGOAFESKFTQORRW-WJNKWRMPSA-N
MW497.54 g/mol
LogP0.43
Rot. Bonds7

About S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate

S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate (PubChem CID 158313936) has the molecular formula C18H27NO11S2 and a molecular weight of 497.54 g/mol. Its IUPAC name is S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
PubChem CID158313936
Molecular FormulaC18H27NO11S2
Molecular Weight497.54 g/mol
Exact Mass497.10
IUPAC NameS-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
SMILESCC(=O)S[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].COCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2SC(C)=O
InChIInChI=1S/C10H16O5S.C8H11NO6S/c1-6(11)16-8-4-14-9-7(15-5-12-2)3-13-10(8)9;1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h7-10H,3-5H2,1-2H3;5-8H,2-3H2,1H3/t7-,8+,9-,10-;5-,6+,7-,8-/m11/s1
InChIKeyGOAFESKFTQORRW-WJNKWRMPSA-N
XLogP0.43
TPSA141.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate 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-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
The IUPAC name of S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate (CID 158313936) is S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate.
What is the SMILES notation for S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
The canonical SMILES for S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate is CC(=O)S[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].COCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2SC(C)=O.
What is the InChIKey of S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
The InChIKey is GOAFESKFTQORRW-WJNKWRMPSA-N. The full InChI is InChI=1S/C10H16O5S.C8H11NO6S/c1-6(11)16-8-4-14-9-7(15-5-12-2)3-13-10(8)9;1-4(10)16-6-3-14-7-5(15-9(11)12)2-13-8(6)7/h7-10H,3-5H2,1-2H3;5-8H,2-3H2,1H3/t7-,8+,9-,10-;5-,6+,7-,8-/m11/s1.
What are the key properties of S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate?
S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate has a molecular weight of 497.54 g/mol, XLogP of 0.43, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate;S-[(3R,3aS,6S,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate is sourced from PubChem (CID 158313936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).