(1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

C14H23NO4 — CID 70671267

IUPAC(1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(C)N1C(=O)[C@@H]1CC(O)O[C@@]12C
InChIInChI=1S/C14H23NO4/c1-12(2,3)11-15-10(17)8-6-9(16)19-14(8,5)13(15,4)7-18-11/h8-9,11,16H,6-7H2,1-5H3/t8-,9?,11-,13-,14-/m0/s1
InChIKeyRFLAGRPGPHBQCV-BNZIQLGESA-N
MW269.34 g/mol
LogP1.10
Rot. Bonds

About (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

(1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 70671267) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID70671267
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCC(C)(C)[C@@H]1OC[C@]2(C)N1C(=O)[C@@H]1CC(O)O[C@@]12C
InChIInChI=1S/C14H23NO4/c1-12(2,3)11-15-10(17)8-6-9(16)19-14(8,5)13(15,4)7-18-11/h8-9,11,16H,6-7H2,1-5H3/t8-,9?,11-,13-,14-/m0/s1
InChIKeyRFLAGRPGPHBQCV-BNZIQLGESA-N
XLogP1.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (CID 70671267) is (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is CC(C)(C)[C@@H]1OC[C@]2(C)N1C(=O)[C@@H]1CC(O)O[C@@]12C.
What is the InChIKey of (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is RFLAGRPGPHBQCV-BNZIQLGESA-N. The full InChI is InChI=1S/C14H23NO4/c1-12(2,3)11-15-10(17)8-6-9(16)19-14(8,5)13(15,4)7-18-11/h8-9,11,16H,6-7H2,1-5H3/t8-,9?,11-,13-,14-/m0/s1.
What are the key properties of (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
(1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 269.34 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-9-tert-butyl-4-hydroxy-1,2-dimethyl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 70671267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).