(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C17H17Cl4NO4 — CID 124919552

IUPAC(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCC[C@H](C)ON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C17H17Cl4NO4/c1-3-5(2)26-22-14(23)6-7(15(22)24)11-9-8(10(6)25-11)16(20)4-17(9,21)13(19)12(16)18/h5-11H,3-4H2,1-2H3/t5-,6-,7+,8-,9-,10+,11-,16-,17-/m0/s1
InChIKeyWAIHBPBIDSIKNI-ZJEUPMJWSA-N
MW441.14 g/mol
LogP3.39
Rot. Bonds3

About (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 124919552) has the molecular formula C17H17Cl4NO4 and a molecular weight of 441.14 g/mol. Its IUPAC name is (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID124919552
Molecular FormulaC17H17Cl4NO4
Molecular Weight441.14 g/mol
Exact Mass438.99
IUPAC Name(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCC[C@H](C)ON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C17H17Cl4NO4/c1-3-5(2)26-22-14(23)6-7(15(22)24)11-9-8(10(6)25-11)16(20)4-17(9,21)13(19)12(16)18/h5-11H,3-4H2,1-2H3/t5-,6-,7+,8-,9-,10+,11-,16-,17-/m0/s1
InChIKeyWAIHBPBIDSIKNI-ZJEUPMJWSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 124919552) is (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is CC[C@H](C)ON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl.
What is the InChIKey of (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is WAIHBPBIDSIKNI-ZJEUPMJWSA-N. The full InChI is InChI=1S/C17H17Cl4NO4/c1-3-5(2)26-22-14(23)6-7(15(22)24)11-9-8(10(6)25-11)16(20)4-17(9,21)13(19)12(16)18/h5-11H,3-4H2,1-2H3/t5-,6-,7+,8-,9-,10+,11-,16-,17-/m0/s1.
What are the key properties of (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
(1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 441.14 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7S,8S,9R,13S)-11-[(2S)-butan-2-yl]oxy-3,4,5,6-tetrachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 124919552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).