(1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one

C14H23NO5 — CID 134839107

IUPAC(1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2[C@H]3O[C@](CCCO)(NC(=O)C3(C)C)[C@H]2O1
InChIInChI=1S/C14H23NO5/c1-12(2)9-8-10(19-13(3,4)18-8)14(20-9,6-5-7-16)15-11(12)17/h8-10,16H,5-7H2,1-4H3,(H,15,17)/t8-,9+,10-,14-/m0/s1
InChIKeyNTZVJOWBTUCRDX-JIXVBMEVSA-N
MW285.34 g/mol
LogP0.53
Rot. Bonds3

About (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one

(1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 134839107) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID134839107
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)O[C@H]2[C@H]3O[C@](CCCO)(NC(=O)C3(C)C)[C@H]2O1
InChIInChI=1S/C14H23NO5/c1-12(2)9-8-10(19-13(3,4)18-8)14(20-9,6-5-7-16)15-11(12)17/h8-10,16H,5-7H2,1-4H3,(H,15,17)/t8-,9+,10-,14-/m0/s1
InChIKeyNTZVJOWBTUCRDX-JIXVBMEVSA-N
XLogP0.53
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one with MolForge

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Related Compounds

3,4-Dihydroxy-1-methyl-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decan-5-one
CID 171337292

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one (CID 134839107) is (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one is CC1(C)O[C@H]2[C@H]3O[C@](CCCO)(NC(=O)C3(C)C)[C@H]2O1.
What is the InChIKey of (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is NTZVJOWBTUCRDX-JIXVBMEVSA-N. The full InChI is InChI=1S/C14H23NO5/c1-12(2)9-8-10(19-13(3,4)18-8)14(20-9,6-5-7-16)15-11(12)17/h8-10,16H,5-7H2,1-4H3,(H,15,17)/t8-,9+,10-,14-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one?
(1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one has a molecular weight of 285.34 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-7-(3-hydroxypropyl)-4,4,10,10-tetramethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 134839107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).