(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

C16H15Cl4NO4 — CID 99947972

IUPAC(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
SMILESCCCON1C(=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/C16H15Cl4NO4/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/h5-10H,2-4H2,1H3/t5-,6+,7-,8-,9+,10-,15-,16-/m0/s1
InChIKeyYFBALXAIKASPIP-DUEFNVCQSA-N
MW427.11 g/mol
LogP3.00
Rot. Bonds3

About (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

(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 (PubChem CID 99947972) has the molecular formula C16H15Cl4NO4 and a molecular weight of 427.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99947972
Molecular FormulaC16H15Cl4NO4
Molecular Weight427.11 g/mol
Exact Mass424.98
IUPAC Name(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
SMILESCCCON1C(=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/C16H15Cl4NO4/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/h5-10H,2-4H2,1H3/t5-,6+,7-,8-,9+,10-,15-,16-/m0/s1
InChIKeyYFBALXAIKASPIP-DUEFNVCQSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.11
LogP ≤ 53.00
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)-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 with MolForge

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Related Compounds

(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
(1R,2S,3S,6S,7R,8S,9R,13S)-3,4,5,6-tetrachloro-11-(3-methylbutoxy)-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 124924527
(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
(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)-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
(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
(1R,2S,6R,7R)-1,7,8,9-tetrachloro-4-propoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98511968
(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
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
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
(1R,2S,3S,6S,7S,8R,9S,13S)-3,4,5,6,15,15-hexachloro-11-phenylmethoxy-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 119079089

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCON1C(=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)-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?
The InChIKey is YFBALXAIKASPIP-DUEFNVCQSA-N. The full InChI is InChI=1S/C16H15Cl4NO4/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/h5-10H,2-4H2,1H3/t5-,6+,7-,8-,9+,10-,15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.11 g/mol, XLogP of 3.00, 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)-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 is sourced from PubChem (CID 99947972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).