(1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one

C20H27NO3 — CID 10687811

IUPAC(1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
SMILESC=CCCCCC#CC(=O)N1C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C20H27NO3/c1-5-6-7-8-9-10-11-15(22)21-17-16(24-18(21)23)14-12-13-20(17,4)19(14,2)3/h5,14,16-17H,1,6-9,12-13H2,2-4H3/t14-,16-,17-,20+/m1/s1
InChIKeyZJOCRAUEKLPNJS-OYRIPWCXSA-N
MW329.44 g/mol
LogP3.91
Rot. Bonds4

About (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one

(1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 10687811) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
PubChem CID10687811
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one
SMILESC=CCCCCC#CC(=O)N1C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C20H27NO3/c1-5-6-7-8-9-10-11-15(22)21-17-16(24-18(21)23)14-12-13-20(17,4)19(14,2)3/h5,14,16-17H,1,6-9,12-13H2,2-4H3/t14-,16-,17-,20+/m1/s1
InChIKeyZJOCRAUEKLPNJS-OYRIPWCXSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one (CID 10687811) is (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one is C=CCCCCC#CC(=O)N1C(=O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C.
What is the InChIKey of (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is ZJOCRAUEKLPNJS-OYRIPWCXSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-6-7-8-9-10-11-15(22)21-17-16(24-18(21)23)14-12-13-20(17,4)19(14,2)3/h5,14,16-17H,1,6-9,12-13H2,2-4H3/t14-,16-,17-,20+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one?
(1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 329.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-7,10,10-trimethyl-5-non-8-en-2-ynoyl-3-oxa-5-azatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 10687811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).