(1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane

C9H15ClO — CID 102479443

IUPAC(1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane
SMILESClCC1C[C@H]2COC[C@@H](C1)C2
InChIInChI=1S/C9H15ClO/c10-4-7-1-8-3-9(2-7)6-11-5-8/h7-9H,1-6H2/t7?,8-,9+
InChIKeyFMQTWIZKZJOCHQ-CBLAIPOGSA-N
MW174.67 g/mol
LogP2.29
Rot. Bonds1

About (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane

(1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane (PubChem CID 102479443) has the molecular formula C9H15ClO and a molecular weight of 174.67 g/mol. Its IUPAC name is (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane
PubChem CID102479443
Molecular FormulaC9H15ClO
Molecular Weight174.67 g/mol
Exact Mass174.08
IUPAC Name(1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane
SMILESClCC1C[C@H]2COC[C@@H](C1)C2
InChIInChI=1S/C9H15ClO/c10-4-7-1-8-3-9(2-7)6-11-5-8/h7-9H,1-6H2/t7?,8-,9+
InChIKeyFMQTWIZKZJOCHQ-CBLAIPOGSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-oxabicyclo[3.2.1]octane;hydrochloride
CID 118591405
1-(chloromethyl)-3-methoxycyclobutane
CID 106824609
1,3-bis(chloromethyl)cyclohexane
CID 139917320
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
20-(chloromethyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosane
CID 140562311
6-iodo-3-oxa-6-azabicyclo[3.2.1]octane
CID 146725261
4-chloro-3-(chloromethyl)oxane
CID 55303155
3-ethylbicyclo[3.1.1]heptane
CID 59715790
3-(2-chloroethyl)oxane
CID 64867917
dichloromethane;(3R)-3-iodooxolane
CID 158826535
2-(chloromethyl)oxirane;pentachloro-λ5-stibane
CID 91666506
3-(5-chloropentyl)oxolane
CID 165447140

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane (CID 102479443) is (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane is ClCC1C[C@H]2COC[C@@H](C1)C2.
What is the InChIKey of (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane?
The InChIKey is FMQTWIZKZJOCHQ-CBLAIPOGSA-N. The full InChI is InChI=1S/C9H15ClO/c10-4-7-1-8-3-9(2-7)6-11-5-8/h7-9H,1-6H2/t7?,8-,9+.
What are the key properties of (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane?
(1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane has a molecular weight of 174.67 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(chloromethyl)-3-oxabicyclo[3.3.1]nonane is sourced from PubChem (CID 102479443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).