[(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C8H10ClNO7 — CID 162514537

IUPAC[(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=C(Cl)CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H10ClNO7/c9-6(11)3-14-4-1-15-8-5(17-10(12)13)2-16-7(4)8/h4-5,7-8H,1-3H2/t4-,5+,7+,8+/m0/s1
InChIKeyNOKFAHDOBZQJQZ-LRSZDJBLSA-N
MW267.62 g/mol
LogP-0.49
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 162514537) has the molecular formula C8H10ClNO7 and a molecular weight of 267.62 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID162514537
Molecular FormulaC8H10ClNO7
Molecular Weight267.62 g/mol
Exact Mass267.01
IUPAC Name[(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=C(Cl)CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H10ClNO7/c9-6(11)3-14-4-1-15-8-5(17-10(12)13)2-16-7(4)8/h4-5,7-8H,1-3H2/t4-,5+,7+,8+/m0/s1
InChIKeyNOKFAHDOBZQJQZ-LRSZDJBLSA-N
XLogP-0.49
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.62
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate 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 [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 162514537) is [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is O=C(Cl)CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is NOKFAHDOBZQJQZ-LRSZDJBLSA-N. The full InChI is InChI=1S/C8H10ClNO7/c9-6(11)3-14-4-1-15-8-5(17-10(12)13)2-16-7(4)8/h4-5,7-8H,1-3H2/t4-,5+,7+,8+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 267.62 g/mol, XLogP of -0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(2-chloro-2-oxoethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 162514537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).