(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene

C24H31NO2 — CID 10690214

IUPAC(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3[C@@H](c4ccccc4)[C@H]4C=C[C@]3(CN1C2(C)C)O4
InChIInChI=1S/C24H31NO2/c1-15-9-10-17-19(13-15)26-22-21-20(16-7-5-4-6-8-16)18-11-12-24(21,27-18)14-25(22)23(17,2)3/h4-8,11-12,15,17-22H,9-10,13-14H2,1-3H3/t15-,17-,18-,19-,20+,21+,22+,24-/m1/s1
InChIKeyBINFKPOPXRTMNL-LMXARMSGSA-N
MW365.52 g/mol
LogP4.35
Rot. Bonds1

About (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene

(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene (PubChem CID 10690214) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene.

Molecular Properties

Compound Name(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
PubChem CID10690214
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3[C@@H](c4ccccc4)[C@H]4C=C[C@]3(CN1C2(C)C)O4
InChIInChI=1S/C24H31NO2/c1-15-9-10-17-19(13-15)26-22-21-20(16-7-5-4-6-8-16)18-11-12-24(21,27-18)14-25(22)23(17,2)3/h4-8,11-12,15,17-22H,9-10,13-14H2,1-3H3/t15-,17-,18-,19-,20+,21+,22+,24-/m1/s1
InChIKeyBINFKPOPXRTMNL-LMXARMSGSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene?
The IUPAC name of (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene (CID 10690214) is (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene.
What is the SMILES notation for (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene?
The canonical SMILES for (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3[C@@H](c4ccccc4)[C@H]4C=C[C@]3(CN1C2(C)C)O4.
What is the InChIKey of (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene?
The InChIKey is BINFKPOPXRTMNL-LMXARMSGSA-N. The full InChI is InChI=1S/C24H31NO2/c1-15-9-10-17-19(13-15)26-22-21-20(16-7-5-4-6-8-16)18-11-12-24(21,27-18)14-25(22)23(17,2)3/h4-8,11-12,15,17-22H,9-10,13-14H2,1-3H3/t15-,17-,18-,19-,20+,21+,22+,24-/m1/s1.
What are the key properties of (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene?
(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene has a molecular weight of 365.52 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene is sourced from PubChem (CID 10690214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).