(1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one

C22H29NO2 — CID 11782758

IUPAC(1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1[C@H]3Cc4ccccc4C[C@@H]3C(=O)N1C2(C)C
InChIInChI=1S/C22H29NO2/c1-13-8-9-18-19(10-13)25-21-17-12-15-7-5-4-6-14(15)11-16(17)20(24)23(21)22(18,2)3/h4-7,13,16-19,21H,8-12H2,1-3H3/t13-,16+,17+,18-,19-,21-/m1/s1
InChIKeyHMKNZIYYTSYVFV-HTBSWXFWSA-N
MW339.48 g/mol
LogP3.80
Rot. Bonds

About (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one

(1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one (PubChem CID 11782758) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one.

Molecular Properties

Compound Name(1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
PubChem CID11782758
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1[C@H]3Cc4ccccc4C[C@@H]3C(=O)N1C2(C)C
InChIInChI=1S/C22H29NO2/c1-13-8-9-18-19(10-13)25-21-17-12-15-7-5-4-6-14(15)11-16(17)20(24)23(21)22(18,2)3/h4-7,13,16-19,21H,8-12H2,1-3H3/t13-,16+,17+,18-,19-,21-/m1/s1
InChIKeyHMKNZIYYTSYVFV-HTBSWXFWSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The IUPAC name of (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one (CID 11782758) is (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one.
What is the SMILES notation for (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The canonical SMILES for (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1[C@H]3Cc4ccccc4C[C@@H]3C(=O)N1C2(C)C.
What is the InChIKey of (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The InChIKey is HMKNZIYYTSYVFV-HTBSWXFWSA-N. The full InChI is InChI=1S/C22H29NO2/c1-13-8-9-18-19(10-13)25-21-17-12-15-7-5-4-6-14(15)11-16(17)20(24)23(21)22(18,2)3/h4-7,13,16-19,21H,8-12H2,1-3H3/t13-,16+,17+,18-,19-,21-/m1/s1.
What are the key properties of (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
(1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one has a molecular weight of 339.48 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R,9S,13S)-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one is sourced from PubChem (CID 11782758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).