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

C16H13Cl4NO4 — CID 146027901

IUPAC(1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESC=CCON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1O[C@@H]2C2C1[C@@]1(Cl)CC2(Cl)C(Cl)=C1Cl
InChIInChI=1S/C16H13Cl4NO4/c1-2-3-24-21-13(22)5-6(14(21)23)10-8-7(9(5)25-10)15(19)4-16(8,20)12(18)11(15)17/h2,5-10H,1,3-4H2/t5-,6+,7?,8?,9+,10-,15-,16?/m0/s1
InChIKeyOKNFXNYDKGQOCR-FKGMBMRASA-N
MW425.10 g/mol
LogP2.78
Rot. Bonds3

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

(1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 146027901) has the molecular formula C16H13Cl4NO4 and a molecular weight of 425.10 g/mol. Its IUPAC name is (1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-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,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID146027901
Molecular FormulaC16H13Cl4NO4
Molecular Weight425.10 g/mol
Exact Mass422.96
IUPAC Name(1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESC=CCON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1O[C@@H]2C2C1[C@@]1(Cl)CC2(Cl)C(Cl)=C1Cl
InChIInChI=1S/C16H13Cl4NO4/c1-2-3-24-21-13(22)5-6(14(21)23)10-8-7(9(5)25-10)15(19)4-16(8,20)12(18)11(15)17/h2,5-10H,1,3-4H2/t5-,6+,7?,8?,9+,10-,15-,16?/m0/s1
InChIKeyOKNFXNYDKGQOCR-FKGMBMRASA-N
XLogP2.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.10
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-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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Related Compounds

(1R,2R,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124722005
(1R,2S,3S,6S,7S,8S,9R,13S)-3,4,5,6-tetrachloro-11-propoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947972
(1S,2S,3S,6S,7S,8S,9R,13R)-11-butoxy-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 99947990
(1S,2S,3S,6S,7R,8R,9S,13R)-3,4,5,6-tetrachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124756569
(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
(1S,2R,3R,6R,7S,8R,9S,13R)-3,4,5,6,15,15-hexachloro-11-[(E)-3-chlorobut-2-enoxy]-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 125029450
(1R,2S,3R,6R,7R,8S,9R,13S)-11-butoxy-3,4,5,6,15,15-hexachloro-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 6594409
3,4,5,6,15,15-hexachloro-11-methoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 44723718
3,4,5,6,15,15-hexachloro-11-pentoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 3599457
(1R,2S,3R,6R,7S,8S,9R,13S)-3,4,5,6,15,15-hexachloro-11-octoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 99947921
(1R,2S,6S,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130075
(1R,2R,6R,7R)-4-prop-2-enoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124524744

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-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,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 146027901) is (1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-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,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-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,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is C=CCON1C(=O)[C@@H]2[C@H](C1=O)[C@H]1O[C@@H]2C2C1[C@@]1(Cl)CC2(Cl)C(Cl)=C1Cl.
What is the InChIKey of (1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is OKNFXNYDKGQOCR-FKGMBMRASA-N. The full InChI is InChI=1S/C16H13Cl4NO4/c1-2-3-24-21-13(22)5-6(14(21)23)10-8-7(9(5)25-10)15(19)4-16(8,20)12(18)11(15)17/h2,5-10H,1,3-4H2/t5-,6+,7?,8?,9+,10-,15-,16?/m0/s1.
What are the key properties of (1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
(1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 425.10 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,8S,9R,13S)-3,4,5,6-tetrachloro-11-prop-2-enoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 146027901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).