(1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

C17H27NO2 — CID 11601553

IUPAC(1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
SMILESCC[C@@H]1[C@@H]2CCCCN3CC[C@@H]([C@H]4[C@@H]1OC(=O)[C@H]4C)[C@H]23
InChIInChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16+/m0/s1
InChIKeyROIHYOJMCBKEER-PXAKHZPESA-N
MW277.41 g/mol
LogP2.69
Rot. Bonds1

About (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

(1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one (PubChem CID 11601553) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one.

Molecular Properties

Compound Name(1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
PubChem CID11601553
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
SMILESCC[C@@H]1[C@@H]2CCCCN3CC[C@@H]([C@H]4[C@@H]1OC(=O)[C@H]4C)[C@H]23
InChIInChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16+/m0/s1
InChIKeyROIHYOJMCBKEER-PXAKHZPESA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one with MolForge

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Related Compounds

(1S,3S,9R,10S,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 162997684
(1R,9R,10R,11S,14S,15S,16R)-14-methyl-10-prop-2-enyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecane-5,13-dione
CID 11243620
(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
CID 70698160
3,7-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 14344498
(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
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(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
CID 10849462
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(3R,4S,5S)-4-cyclohexyl-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 10398275

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The IUPAC name of (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one (CID 11601553) is (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one.
What is the SMILES notation for (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The canonical SMILES for (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one is CC[C@@H]1[C@@H]2CCCCN3CC[C@@H]([C@H]4[C@@H]1OC(=O)[C@H]4C)[C@H]23.
What is the InChIKey of (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The InChIKey is ROIHYOJMCBKEER-PXAKHZPESA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16+/m0/s1.
What are the key properties of (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
(1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one has a molecular weight of 277.41 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,11R,14S,15R,16S)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one is sourced from PubChem (CID 11601553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).