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

C21H24Cl2O12 — CID 11663837

IUPACdimethyl (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
SMILESCOC(=O)[C@]12OC(=O)[C@](Cl)([C@@H]3[C@@H]4[C@H](C[C@@H]31)[C@]1(C(=O)OC)OC(=O)[C@@]4(Cl)C1(OC)OC)C2(OC)OC
InChIInChI=1S/C21H24Cl2O12/c1-28-14(26)18-8-7-9-11(10(8)16(22,12(24)34-18)20(18,30-3)31-4)17(23)13(25)35-19(9,15(27)29-2)21(17,32-5)33-6/h8-11H,7H2,1-6H3/t8-,9-,10-,11-,16+,17+,18+,19+/m0/s1
InChIKeyACNBETYNEGEPEU-IUVMNMOHSA-N
MW539.32 g/mol
LogP-0.25
Rot. Bonds6

About 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

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 (PubChem CID 11663837) has the molecular formula C21H24Cl2O12 and a molecular weight of 539.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID11663837
Molecular FormulaC21H24Cl2O12
Molecular Weight539.32 g/mol
Exact Mass538.06
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@]12OC(=O)[C@](Cl)([C@@H]3[C@@H]4[C@H](C[C@@H]31)[C@]1(C(=O)OC)OC(=O)[C@@]4(Cl)C1(OC)OC)C2(OC)OC
InChIInChI=1S/C21H24Cl2O12/c1-28-14(26)18-8-7-9-11(10(8)16(22,12(24)34-18)20(18,30-3)31-4)17(23)13(25)35-19(9,15(27)29-2)21(17,32-5)33-6/h8-11H,7H2,1-6H3/t8-,9-,10-,11-,16+,17+,18+,19+/m0/s1
InChIKeyACNBETYNEGEPEU-IUVMNMOHSA-N
XLogP-0.25
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate
CID 11656679
(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
CID 12989970
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10536541
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
CID 101052362
(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
carbon dioxide;methyl 2-amino-5-methylbicyclo[2.1.1]hexane-2-carboxylate
CID 158127472
(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
CID 12989967
methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 101187294
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
methyl 1-chloro-3-methyl-2-oxocyclohexane-1-carboxylate
CID 102089438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12OC(=O)[C@](Cl)([C@@H]3[C@@H]4[C@H](C[C@@H]31)[C@]1(C(=O)OC)OC(=O)[C@@]4(Cl)C1(OC)OC)C2(OC)OC.
What is the InChIKey of 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?
The InChIKey is ACNBETYNEGEPEU-IUVMNMOHSA-N. The full InChI is InChI=1S/C21H24Cl2O12/c1-28-14(26)18-8-7-9-11(10(8)16(22,12(24)34-18)20(18,30-3)31-4)17(23)13(25)35-19(9,15(27)29-2)21(17,32-5)33-6/h8-11H,7H2,1-6H3/t8-,9-,10-,11-,16+,17+,18+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.32 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11663837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).