(1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one

C16H19NO3 — CID 102488013

IUPAC(1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one
SMILESCN1CC[C@@]23[C@H]4C(=O)[C@H]5O[C@H]5[C@@]12CC[C@@]31C=CO[C@]41C
InChIInChI=1S/C16H19NO3/c1-13-11-9(18)10-12(20-10)16-4-3-14(13,6-8-19-13)15(11,16)5-7-17(16)2/h6,8,10-12H,3-5,7H2,1-2H3/t10-,11+,12-,13-,14+,15+,16-/m1/s1
InChIKeyNQBZTPRMQXZANC-BXBLUMELSA-N
MW273.33 g/mol
LogP1.11
Rot. Bonds

About (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one

(1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one (PubChem CID 102488013) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one.

Molecular Properties

Compound Name(1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one
PubChem CID102488013
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one
SMILESCN1CC[C@@]23[C@H]4C(=O)[C@H]5O[C@H]5[C@@]12CC[C@@]31C=CO[C@]41C
InChIInChI=1S/C16H19NO3/c1-13-11-9(18)10-12(20-10)16-4-3-14(13,6-8-19-13)15(11,16)5-7-17(16)2/h6,8,10-12H,3-5,7H2,1-2H3/t10-,11+,12-,13-,14+,15+,16-/m1/s1
InChIKeyNQBZTPRMQXZANC-BXBLUMELSA-N
XLogP1.11
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one?
The IUPAC name of (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one (CID 102488013) is (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one.
What is the SMILES notation for (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one?
The canonical SMILES for (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one is CN1CC[C@@]23[C@H]4C(=O)[C@H]5O[C@H]5[C@@]12CC[C@@]31C=CO[C@]41C.
What is the InChIKey of (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one?
The InChIKey is NQBZTPRMQXZANC-BXBLUMELSA-N. The full InChI is InChI=1S/C16H19NO3/c1-13-11-9(18)10-12(20-10)16-4-3-14(13,6-8-19-13)15(11,16)5-7-17(16)2/h6,8,10-12H,3-5,7H2,1-2H3/t10-,11+,12-,13-,14+,15+,16-/m1/s1.
What are the key properties of (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one?
(1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one has a molecular weight of 273.33 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6R,7R,11R,12S)-7,15-dimethyl-3,8-dioxa-15-azahexacyclo[9.4.2.01,12.02,4.06,12.07,11]heptadec-9-en-5-one is sourced from PubChem (CID 102488013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).