(1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol

C9H15NO4 — CID 10584219

IUPAC(1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol
SMILESCC1(C)O[C@@H]2[C@@H](CN3O[C@@H](O)C[C@@H]23)O1
InChIInChI=1S/C9H15NO4/c1-9(2)12-6-4-10-5(8(6)13-9)3-7(11)14-10/h5-8,11H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyROPLADMMDQELAX-OSMVPFSASA-N
MW201.22 g/mol
LogP-0.16
Rot. Bonds

About (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol

(1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol (PubChem CID 10584219) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol.

Molecular Properties

Compound Name(1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol
PubChem CID10584219
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol
SMILESCC1(C)O[C@@H]2[C@@H](CN3O[C@@H](O)C[C@@H]23)O1
InChIInChI=1S/C9H15NO4/c1-9(2)12-6-4-10-5(8(6)13-9)3-7(11)14-10/h5-8,11H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyROPLADMMDQELAX-OSMVPFSASA-N
XLogP-0.16
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol with MolForge

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Related Compounds

dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
CID 10590396
(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 58779058
1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone
CID 177394957
(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 91250411
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(1S,6R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 58077746
2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 20627088
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol
CID 14060648
2,2,5-trimethyl-4-(2-methylpropyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 129290564

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol?
The IUPAC name of (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol (CID 10584219) is (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol.
What is the SMILES notation for (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol?
The canonical SMILES for (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol is CC1(C)O[C@@H]2[C@@H](CN3O[C@@H](O)C[C@@H]23)O1.
What is the InChIKey of (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol?
The InChIKey is ROPLADMMDQELAX-OSMVPFSASA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2)12-6-4-10-5(8(6)13-9)3-7(11)14-10/h5-8,11H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol?
(1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol has a molecular weight of 201.22 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol is sourced from PubChem (CID 10584219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).