(4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol

C9H17NO2 — CID 90321400

IUPAC(4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol
SMILESCN(C)C1C[C@H](O)CC[C@H]2OC12
InChIInChI=1S/C9H17NO2/c1-10(2)7-5-6(11)3-4-8-9(7)12-8/h6-9,11H,3-5H2,1-2H3/t6-,7?,8-,9?/m1/s1
InChIKeyVJCOYKVYZXQHKI-PKVQOTHRSA-N
MW171.24 g/mol
LogP0.23
Rot. Bonds1

About (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol

(4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol (PubChem CID 90321400) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol.

Molecular Properties

Compound Name(4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol
PubChem CID90321400
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol
SMILESCN(C)C1C[C@H](O)CC[C@H]2OC12
InChIInChI=1S/C9H17NO2/c1-10(2)7-5-6(11)3-4-8-9(7)12-8/h6-9,11H,3-5H2,1-2H3/t6-,7?,8-,9?/m1/s1
InChIKeyVJCOYKVYZXQHKI-PKVQOTHRSA-N
XLogP0.23
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,6R)-7-oxabicyclo[4.1.0]heptan-3-ol
CID 12636256
2,7-dioxatricyclo[4.4.0.03,8]decan-4-ol
CID 130124205
(1R,2R,5S)-2-deuterio-6-oxabicyclo[3.1.0]hexan-2-ol
CID 131873297
4-(dimethylamino)oxane-2,3-diol
CID 130125809
trans-(1S,3S)-3-(dimethylamino)cyclohexan-1-ol
CID 91701319
3-[cyclopentyl(methyl)amino]-4-methylcyclohexan-1-ol
CID 165497269
(3R,4S,6R)-4-(dimethylamino)-6-methyloxan-3-ol
CID 14139769
(2S,4S,5R,6R)-4-(dimethylamino)-6-methyloxane-2,5-diol
CID 57130951
(2R,3S,6R)-4-(dimethylamino)-6-methyloxane-2,3-diol
CID 89217462
(2S,4R,5R,6S)-4-(dimethylamino)-6-methyloxane-2,5-diol
CID 90658743
(3S)-4-(dimethylamino)-6-methyloxan-3-ol
CID 89038501
2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene-3,5,7-triol
CID 58711132

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol?
The IUPAC name of (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol (CID 90321400) is (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol.
What is the SMILES notation for (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol?
The canonical SMILES for (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol is CN(C)C1C[C@H](O)CC[C@H]2OC12.
What is the InChIKey of (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol?
The InChIKey is VJCOYKVYZXQHKI-PKVQOTHRSA-N. The full InChI is InChI=1S/C9H17NO2/c1-10(2)7-5-6(11)3-4-8-9(7)12-8/h6-9,11H,3-5H2,1-2H3/t6-,7?,8-,9?/m1/s1.
What are the key properties of (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol?
(4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol has a molecular weight of 171.24 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-2-(dimethylamino)-8-oxabicyclo[5.1.0]octan-4-ol is sourced from PubChem (CID 90321400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).