9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

C10H15ClO7 — CID 166083195

IUPAC9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCOC1OC2OC3C(CCl)OC(OC)OC3C2O1
InChIInChI=1S/C10H15ClO7/c1-12-9-14-4(3-11)5-6(16-9)7-8(15-5)18-10(13-2)17-7/h4-10H,3H2,1-2H3
InChIKeyOISKXGLZQMVIHW-UHFFFAOYSA-N
MW282.68 g/mol
LogP0.01
Rot. Bonds3

About 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 166083195) has the molecular formula C10H15ClO7 and a molecular weight of 282.68 g/mol. Its IUPAC name is 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
PubChem CID166083195
Molecular FormulaC10H15ClO7
Molecular Weight282.68 g/mol
Exact Mass282.05
IUPAC Name9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCOC1OC2OC3C(CCl)OC(OC)OC3C2O1
InChIInChI=1S/C10H15ClO7/c1-12-9-14-4(3-11)5-6(16-9)7-8(15-5)18-10(13-2)17-7/h4-10H,3H2,1-2H3
InChIKeyOISKXGLZQMVIHW-UHFFFAOYSA-N
XLogP0.01
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methyl methanesulfonate
CID 166083315
dimethyl 9-[1-[9-(chloromethyl)-4-ethenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-11-yl]ethenoxymethyl]-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
CID 166083190
(3aS,6R,6aR)-6-(chloromethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70023469
[(2R)-6,7-diacetyloxy-2-methoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 71171228
3,6,8,10-tetraoxatetracyclo[7.1.0.02,4.05,7]decane
CID 45120387
(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
CID 118225421
(2R,3S,4S,5S)-2-(chloromethyl)-5-(methoxymethyl)oxolane-3,4-diol
CID 131010758
(3S)-4-methoxy-3-methyl-2,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 122596436
(4,11-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanol
CID 90051132
(1R,3R,6R,8S,11R,13R,16R,18R,21R,23R,26R,28R,31R,33R,36S,38S,40S,42S,44S,46S,48S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-5,10,15,20,25,30,35-heptakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 133126616
[(1R,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,34S,36R,37R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R)-39,40,41,42,43,44,45,46,47,48,49,50-dodecahydroxy-5,10,15,25,30,37-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,35,38-pentadecaoxanonacyclo[31.3.2.23,6.28,11.213,16.218,21.223,26.228,31.034,36]pentacontan-20-yl]methyl methanesulfonate
CID 135488984
[(2S,3S,4S,5S,6S)-2-(chloromethyl)-4,5-diformyloxy-6-methoxyoxan-3-yl] formate
CID 25269359

Frequently Asked Questions

What is the IUPAC name of 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (CID 166083195) is 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is COC1OC2OC3C(CCl)OC(OC)OC3C2O1.
What is the InChIKey of 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is OISKXGLZQMVIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO7/c1-12-9-14-4(3-11)5-6(16-9)7-8(15-5)18-10(13-2)17-7/h4-10H,3H2,1-2H3.
What are the key properties of 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 282.68 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(chloromethyl)-4,11-dimethoxy-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 166083195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).