(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

C17H27NO2 — CID 7160133

IUPAC(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC(C)N[C@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2
InChIInChI=1S/C17H27NO2/c1-11(2)18-17-7-5-6-12(8-17)15-13(19)9-16(3,4)10-14(15)20-17/h11-12,18H,5-10H2,1-4H3/t12-,17+/m1/s1
InChIKeyBSUYEAGGBWCTHF-PXAZEXFGSA-N
MW277.41 g/mol
LogP3.54
Rot. Bonds2

About (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (PubChem CID 7160133) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.

Molecular Properties

Compound Name(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
PubChem CID7160133
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC(C)N[C@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2
InChIInChI=1S/C17H27NO2/c1-11(2)18-17-7-5-6-12(8-17)15-13(19)9-16(3,4)10-14(15)20-17/h11-12,18H,5-10H2,1-4H3/t12-,17+/m1/s1
InChIKeyBSUYEAGGBWCTHF-PXAZEXFGSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The IUPAC name of (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (CID 7160133) is (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.
What is the SMILES notation for (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The canonical SMILES for (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is CC(C)N[C@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2.
What is the InChIKey of (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The InChIKey is BSUYEAGGBWCTHF-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H27NO2/c1-11(2)18-17-7-5-6-12(8-17)15-13(19)9-16(3,4)10-14(15)20-17/h11-12,18H,5-10H2,1-4H3/t12-,17+/m1/s1.
What are the key properties of (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one has a molecular weight of 277.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is sourced from PubChem (CID 7160133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).