6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one

C28H29NO2 — CID 70935656

IUPAC6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one
SMILESCc1ccc2c(c1)C1(CCCCCCC1)c1cc(C)c3cc4c(cc3c1-2)oc(=O)n4C
InChIInChI=1S/C28H29NO2/c1-17-9-10-19-22(13-17)28(11-7-5-4-6-8-12-28)23-14-18(2)20-15-24-25(16-21(20)26(19)23)31-27(30)29(24)3/h9-10,13-16H,4-8,11-12H2,1-3H3
InChIKeyPMPGHZDOCHSSQK-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.91
Rot. Bonds

About 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one

6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one (PubChem CID 70935656) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one.

Molecular Properties

Compound Name6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one
PubChem CID70935656
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one
SMILESCc1ccc2c(c1)C1(CCCCCCC1)c1cc(C)c3cc4c(cc3c1-2)oc(=O)n4C
InChIInChI=1S/C28H29NO2/c1-17-9-10-19-22(13-17)28(11-7-5-4-6-8-12-28)23-14-18(2)20-15-24-25(16-21(20)26(19)23)31-27(30)29(24)3/h9-10,13-16H,4-8,11-12H2,1-3H3
InChIKeyPMPGHZDOCHSSQK-UHFFFAOYSA-N
XLogP6.91
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one?
The IUPAC name of 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one (CID 70935656) is 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one.
What is the SMILES notation for 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one?
The canonical SMILES for 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one is Cc1ccc2c(c1)C1(CCCCCCC1)c1cc(C)c3cc4c(cc3c1-2)oc(=O)n4C.
What is the InChIKey of 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one?
The InChIKey is PMPGHZDOCHSSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-17-9-10-19-22(13-17)28(11-7-5-4-6-8-12-28)23-14-18(2)20-15-24-25(16-21(20)26(19)23)31-27(30)29(24)3/h9-10,13-16H,4-8,11-12H2,1-3H3.
What are the key properties of 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one?
6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one has a molecular weight of 411.55 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,16-trimethylspiro[18-oxa-16-azapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19)-octaene-9,1'-cyclooctane]-17-one is sourced from PubChem (CID 70935656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).