(1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene

C19H29NO2 — CID 101018304

IUPAC(1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@]3(C)C[C@@H]4C=C[C@]13O4)C2(C)C
InChIInChI=1S/C19H29NO2/c1-12-5-6-14-15(9-12)21-16-19-8-7-13(22-19)10-18(19,4)11-20(16)17(14,2)3/h7-8,12-16H,5-6,9-11H2,1-4H3/t12-,13+,14-,15-,16+,18+,19+/m1/s1
InChIKeyDEMDVLRAQISTDF-WTPKRDNOSA-N
MW303.45 g/mol
LogP3.35
Rot. Bonds

About (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene

(1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene (PubChem CID 101018304) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene.

Molecular Properties

Compound Name(1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
PubChem CID101018304
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@]3(C)C[C@@H]4C=C[C@]13O4)C2(C)C
InChIInChI=1S/C19H29NO2/c1-12-5-6-14-15(9-12)21-16-19-8-7-13(22-19)10-18(19,4)11-20(16)17(14,2)3/h7-8,12-16H,5-6,9-11H2,1-4H3/t12-,13+,14-,15-,16+,18+,19+/m1/s1
InChIKeyDEMDVLRAQISTDF-WTPKRDNOSA-N
XLogP3.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The IUPAC name of (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene (CID 101018304) is (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene.
What is the SMILES notation for (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The canonical SMILES for (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C[C@]3(C)C[C@@H]4C=C[C@]13O4)C2(C)C.
What is the InChIKey of (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The InChIKey is DEMDVLRAQISTDF-WTPKRDNOSA-N. The full InChI is InChI=1S/C19H29NO2/c1-12-5-6-14-15(9-12)21-16-19-8-7-13(22-19)10-18(19,4)11-20(16)17(14,2)3/h7-8,12-16H,5-6,9-11H2,1-4H3/t12-,13+,14-,15-,16+,18+,19+/m1/s1.
What are the key properties of (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
(1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene has a molecular weight of 303.45 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,9S,13S,15R)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene is sourced from PubChem (CID 101018304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).