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

C18H27NO2 — CID 10637196

IUPAC(1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-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@@H]3C[C@H]4C=C[C@]31O4)C2(C)C
InChIInChI=1S/C18H27NO2/c1-11-4-5-14-15(8-11)20-16-18-7-6-13(21-18)9-12(18)10-19(16)17(14,2)3/h6-7,11-16H,4-5,8-10H2,1-3H3/t11-,12+,13-,14-,15-,16+,18+/m1/s1
InChIKeyRWWMKDGJCPBRKJ-HKXJQTKSSA-N
MW289.42 g/mol
LogP2.96
Rot. Bonds

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

(1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene (PubChem CID 10637196) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene.

Molecular Properties

Compound Name(1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene
PubChem CID10637196
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-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@@H]3C[C@H]4C=C[C@]31O4)C2(C)C
InChIInChI=1S/C18H27NO2/c1-11-4-5-14-15(8-11)20-16-18-7-6-13(21-18)9-12(18)10-19(16)17(14,2)3/h6-7,11-16H,4-5,8-10H2,1-3H3/t11-,12+,13-,14-,15-,16+,18+/m1/s1
InChIKeyRWWMKDGJCPBRKJ-HKXJQTKSSA-N
XLogP2.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.96
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,13S,15S)-6,10,10-trimethyl-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 (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The IUPAC name of (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene (CID 10637196) is (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene.
What is the SMILES notation for (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The canonical SMILES for (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-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@@H]3C[C@H]4C=C[C@]31O4)C2(C)C.
What is the InChIKey of (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
The InChIKey is RWWMKDGJCPBRKJ-HKXJQTKSSA-N. The full InChI is InChI=1S/C18H27NO2/c1-11-4-5-14-15(8-11)20-16-18-7-6-13(21-18)9-12(18)10-19(16)17(14,2)3/h6-7,11-16H,4-5,8-10H2,1-3H3/t11-,12+,13-,14-,15-,16+,18+/m1/s1.
What are the key properties of (1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene?
(1S,2S,4R,6R,9S,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene has a molecular weight of 289.42 g/mol, XLogP of 2.96, 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,13S,15S)-6,10,10-trimethyl-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.04,9]octadec-16-ene is sourced from PubChem (CID 10637196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).