(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one

C11H12Cl2O6 — CID 101081163

IUPAC(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one
SMILESCOC1(OC)[C@@]2(Cl)C(=O)[C@]3(O)O[C@H]4OC[C@H]2[C@@H]4[C@]13Cl
InChIInChI=1S/C11H12Cl2O6/c1-16-11(17-2)8(12)4-3-18-6-5(4)9(11,13)10(15,19-6)7(8)14/h4-6,15H,3H2,1-2H3/t4-,5-,6+,8-,9+,10-/m0/s1
InChIKeyMYYRAGXYTQNDIJ-GMDSZBONSA-N
MW311.12 g/mol
LogP-0.17
Rot. Bonds2

About (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one

(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one (PubChem CID 101081163) has the molecular formula C11H12Cl2O6 and a molecular weight of 311.12 g/mol. Its IUPAC name is (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one.

Molecular Properties

Compound Name(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one
PubChem CID101081163
Molecular FormulaC11H12Cl2O6
Molecular Weight311.12 g/mol
Exact Mass310.00
IUPAC Name(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one
SMILESCOC1(OC)[C@@]2(Cl)C(=O)[C@]3(O)O[C@H]4OC[C@H]2[C@@H]4[C@]13Cl
InChIInChI=1S/C11H12Cl2O6/c1-16-11(17-2)8(12)4-3-18-6-5(4)9(11,13)10(15,19-6)7(8)14/h4-6,15H,3H2,1-2H3/t4-,5-,6+,8-,9+,10-/m0/s1
InChIKeyMYYRAGXYTQNDIJ-GMDSZBONSA-N
XLogP-0.17
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3R,4S,5R,6S,8S,10S)-1,10-dichloro-5,8-dihydroxy-11,11-dimethoxy-9-oxo-7-oxatetracyclo[6.3.0.02,6.03,10]undecan-4-yl] methanesulfonate
CID 177454705
(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one
CID 11232930
(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one
CID 11474365
(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
CID 12989970
dimethyl (1S,2S,3S,4S,7S,8S,10S,11S)-1,4-dichloro-14,14,15,15-tetramethoxy-5,13-dioxo-6,12-dioxapentacyclo[9.2.1.14,7.02,10.03,8]pentadecane-7,11-dicarboxylate
CID 11663837
(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
CID 12989967
(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione
CID 11313357
(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 98044432
(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione
CID 11143785
[(1R,2S,4S,5R)-1,4-dichloro-5-hydroxy-7,7-dimethoxy-6-oxo-5-prop-2-enyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 11428580
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
CID 102264152

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one?
The IUPAC name of (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one (CID 101081163) is (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one.
What is the SMILES notation for (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one?
The canonical SMILES for (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one is COC1(OC)[C@@]2(Cl)C(=O)[C@]3(O)O[C@H]4OC[C@H]2[C@@H]4[C@]13Cl.
What is the InChIKey of (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one?
The InChIKey is MYYRAGXYTQNDIJ-GMDSZBONSA-N. The full InChI is InChI=1S/C11H12Cl2O6/c1-16-11(17-2)8(12)4-3-18-6-5(4)9(11,13)10(15,19-6)7(8)14/h4-6,15H,3H2,1-2H3/t4-,5-,6+,8-,9+,10-/m0/s1.
What are the key properties of (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one?
(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one has a molecular weight of 311.12 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one is sourced from PubChem (CID 101081163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).