2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid

C14H14ClNO7 — CID 126646568

IUPAC2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H14ClNO7/c15-9-4-8(16(19)20)1-2-10(9)23-11-6-22-13-7(3-12(17)18)5-21-14(11)13/h1-2,4,7,11,13-14H,3,5-6H2,(H,17,18)/t7-,11-,13+,14-/m0/s1
InChIKeyHDHMQCOXMBKELS-YGKMZZGGSA-N
MW343.72 g/mol
LogP1.88
Rot. Bonds5

About 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid

2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid (PubChem CID 126646568) has the molecular formula C14H14ClNO7 and a molecular weight of 343.72 g/mol. Its IUPAC name is 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
PubChem CID126646568
Molecular FormulaC14H14ClNO7
Molecular Weight343.72 g/mol
Exact Mass343.05
IUPAC Name2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H14ClNO7/c15-9-4-8(16(19)20)1-2-10(9)23-11-6-22-13-7(3-12(17)18)5-21-14(11)13/h1-2,4,7,11,13-14H,3,5-6H2,(H,17,18)/t7-,11-,13+,14-/m0/s1
InChIKeyHDHMQCOXMBKELS-YGKMZZGGSA-N
XLogP1.88
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid 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 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid (CID 126646568) is 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid is O=C(O)C[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
The InChIKey is HDHMQCOXMBKELS-YGKMZZGGSA-N. The full InChI is InChI=1S/C14H14ClNO7/c15-9-4-8(16(19)20)1-2-10(9)23-11-6-22-13-7(3-12(17)18)5-21-14(11)13/h1-2,4,7,11,13-14H,3,5-6H2,(H,17,18)/t7-,11-,13+,14-/m0/s1.
What are the key properties of 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid?
2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid has a molecular weight of 343.72 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,6S,6aR)-6-(2-chloro-4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetic acid is sourced from PubChem (CID 126646568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).