(1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one

C9H13NO4 — CID 15459905

IUPAC(1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2CNC1=O
InChIInChI=1S/C9H13NO4/c1-9(2)13-5-4-3-10-8(11)7(12-4)6(5)14-9/h4-7H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-/m0/s1
InChIKeyHRASSOIKVFMWKW-AXMZGBSTSA-N
MW199.21 g/mol
LogP-0.60
Rot. Bonds

About (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one

(1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one (PubChem CID 15459905) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one
PubChem CID15459905
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2CNC1=O
InChIInChI=1S/C9H13NO4/c1-9(2)13-5-4-3-10-8(11)7(12-4)6(5)14-9/h4-7H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-/m0/s1
InChIKeyHRASSOIKVFMWKW-AXMZGBSTSA-N
XLogP-0.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one with MolForge

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Related Compounds

(1S,2S,6R,10R,14S,15S,19R,23R,27S,28S,32R,36R)-4,4,12,12,17,17,25,25,30,30,38,38-dodecamethyl-3,5,11,13,16,18,24,26,29,31,37,39-dodecaoxa-8,21,34-triazaheptacyclo[34.3.0.02,6.010,14.015,19.023,27.028,32]nonatriacontane-7,20,33-trione
CID 101272718
(1S,2S,6R,9S,13R,17S,18S,22R,25S,29R,33S,34S,38R,41S,45R)-9,25,41-tribenzyl-4,4,15,15,20,20,31,31,36,36,47,47-dodecamethyl-3,5,14,16,19,21,30,32,35,37,46,48-dodecaoxa-8,11,24,27,40,43-hexazaheptacyclo[43.3.0.02,6.013,17.018,22.029,33.034,38]octatetracontane-7,10,23,26,39,42-hexone
CID 71479774
12,12-dimethyl-11,13,15-trioxa-2,4-diazatetracyclo[7.5.1.02,7.010,14]pentadecane-3,5-dione
CID 5251322
1-[(1R,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]pyrrolidine-2,5-dione
CID 101157560
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile
CID 130024021
(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione
CID 14606217
(4R)-4-[(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 56647108
(1R,2R,4R,8R,9S,10S,12S,13R,17R)-9-hydroxy-6,6,15,15-tetramethyl-5,7,11,14,16-pentaoxapentacyclo[10.7.0.02,10.04,8.013,17]nonadecane-3,18-dione
CID 139091796
(1R,2R,6R,8R)-4,4,8-trimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 54567245
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one?
The IUPAC name of (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one (CID 15459905) is (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one.
What is the SMILES notation for (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one?
The canonical SMILES for (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2CNC1=O.
What is the InChIKey of (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one?
The InChIKey is HRASSOIKVFMWKW-AXMZGBSTSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2)13-5-4-3-10-8(11)7(12-4)6(5)14-9/h4-7H,3H2,1-2H3,(H,10,11)/t4-,5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one?
(1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one has a molecular weight of 199.21 g/mol, XLogP of -0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[5.3.1.02,6]undecan-8-one is sourced from PubChem (CID 15459905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).