(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

C20H15Cl4NO4 — CID 124756569

IUPAC(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
SMILESO=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1OCc1ccccc1)[C@@H]1[C@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C20H15Cl4NO4/c21-15-16(22)20(24)7-19(15,23)11-12(20)14-10-9(13(11)29-14)17(26)25(18(10)27)28-6-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10+,11+,12-,13+,14-,19-,20-/m0/s1
InChIKeyTWXVBDCWJPOARZ-ATHMVMMMSA-N
MW475.16 g/mol
LogP3.79
Rot. Bonds3

About (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

(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 (PubChem CID 124756569) has the molecular formula C20H15Cl4NO4 and a molecular weight of 475.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124756569
Molecular FormulaC20H15Cl4NO4
Molecular Weight475.16 g/mol
Exact Mass472.98
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1OCc1ccccc1)[C@@H]1[C@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl
InChIInChI=1S/C20H15Cl4NO4/c21-15-16(22)20(24)7-19(15,23)11-12(20)14-10-9(13(11)29-14)17(26)25(18(10)27)28-6-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10+,11+,12-,13+,14-,19-,20-/m0/s1
InChIKeyTWXVBDCWJPOARZ-ATHMVMMMSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.16
LogP ≤ 53.79
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 (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 with MolForge

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Related Compounds

(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
(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
(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,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,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
N-(3,4,5,6,15,15-hexachloro-10,12-dioxo-14-oxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-en-11-yl)-2-phenylacetamide
CID 4182893
(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
(15S,19S)-17-[(4-fluorophenyl)methoxy]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1472536
6,6-diphenyl-4-phenylmethoxymorpholine-2,3,5-trione
CID 71333879
5-methyl-3-phenylmethoxy-1,3-thiazolidine-2,4-dione
CID 14198894
(1S,4S,5R)-4-chloro-2-phenylmethoxy-8-oxa-2-azabicyclo[3.2.1]oct-6-en-3-one
CID 89114116
(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56647993

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1OCc1ccccc1)[C@@H]1[C@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl.
What is the InChIKey of (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?
The InChIKey is TWXVBDCWJPOARZ-ATHMVMMMSA-N. The full InChI is InChI=1S/C20H15Cl4NO4/c21-15-16(22)20(24)7-19(15,23)11-12(20)14-10-9(13(11)29-14)17(26)25(18(10)27)28-6-8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9-,10+,11+,12-,13+,14-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.16 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124756569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).