(1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one

C19H27NO3 — CID 10543537

IUPAC(1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C(=O)[C@]3(C)C[C@H]4C=C[C@@]13O4)C2(C)C
InChIInChI=1S/C19H27NO3/c1-11-5-6-13-14(9-11)22-16-19-8-7-12(23-19)10-18(19,4)15(21)20(16)17(13,2)3/h7-8,11-14,16H,5-6,9-10H2,1-4H3/t11-,12-,13-,14-,16+,18+,19-/m1/s1
InChIKeyAPGVZCSMMDIHGU-RDECQOQVSA-N
MW317.43 g/mol
LogP2.87
Rot. Bonds

About (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one

(1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one (PubChem CID 10543537) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one.

Molecular Properties

Compound Name(1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one
PubChem CID10543537
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C(=O)[C@]3(C)C[C@H]4C=C[C@@]13O4)C2(C)C
InChIInChI=1S/C19H27NO3/c1-11-5-6-13-14(9-11)22-16-19-8-7-12(23-19)10-18(19,4)15(21)20(16)17(13,2)3/h7-8,11-14,16H,5-6,9-10H2,1-4H3/t11-,12-,13-,14-,16+,18+,19-/m1/s1
InChIKeyAPGVZCSMMDIHGU-RDECQOQVSA-N
XLogP2.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one?
The IUPAC name of (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one (CID 10543537) is (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one.
What is the SMILES notation for (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one?
The canonical SMILES for (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]1N(C(=O)[C@]3(C)C[C@H]4C=C[C@@]13O4)C2(C)C.
What is the InChIKey of (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one?
The InChIKey is APGVZCSMMDIHGU-RDECQOQVSA-N. The full InChI is InChI=1S/C19H27NO3/c1-11-5-6-13-14(9-11)22-16-19-8-7-12(23-19)10-18(19,4)15(21)20(16)17(13,2)3/h7-8,11-14,16H,5-6,9-10H2,1-4H3/t11-,12-,13-,14-,16+,18+,19-/m1/s1.
What are the key properties of (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one?
(1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one has a molecular weight of 317.43 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,9S,13R,15S)-6,10,10,13-tetramethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-en-12-one is sourced from PubChem (CID 10543537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).