[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one

C24H29BrO11 — CID 158830997

IUPAC[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one
SMILESCC1(C)O[C@H]2[C@H]3C[C@@](OC(=O)CBr)(C[C@H]2O1)C(=O)O3.CC1(C)O[C@H]2[C@H]3C[C@]4(C[C@H]2O1)OC(=O)C=C4O3
InChIInChI=1S/C12H15BrO6.C12H14O5/c1-11(2)17-7-4-12(18-8(14)5-13)3-6(9(7)19-11)16-10(12)15;1-11(2)15-7-5-12-4-6(10(7)17-11)14-8(12)3-9(13)16-12/h6-7,9H,3-5H2,1-2H3;3,6-7,10H,4-5H2,1-2H3/t6-,7-,9+,12-;6-,7-,10+,12-/m11/s1
InChIKeyIXAUCMYJKILEFO-AQVABRJMSA-N
MW573.39 g/mol
LogP1.78
Rot. Bonds2

About [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one

[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one (PubChem CID 158830997) has the molecular formula C24H29BrO11 and a molecular weight of 573.39 g/mol. Its IUPAC name is [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one.

Molecular Properties

Compound Name[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one
PubChem CID158830997
Molecular FormulaC24H29BrO11
Molecular Weight573.39 g/mol
Exact Mass572.09
IUPAC Name[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one
SMILESCC1(C)O[C@H]2[C@H]3C[C@@](OC(=O)CBr)(C[C@H]2O1)C(=O)O3.CC1(C)O[C@H]2[C@H]3C[C@]4(C[C@H]2O1)OC(=O)C=C4O3
InChIInChI=1S/C12H15BrO6.C12H14O5/c1-11(2)17-7-4-12(18-8(14)5-13)3-6(9(7)19-11)16-10(12)15;1-11(2)15-7-5-12-4-6(10(7)17-11)14-8(12)3-9(13)16-12/h6-7,9H,3-5H2,1-2H3;3,6-7,10H,4-5H2,1-2H3/t6-,7-,9+,12-;6-,7-,10+,12-/m11/s1
InChIKeyIXAUCMYJKILEFO-AQVABRJMSA-N
XLogP1.78
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.39
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one?
The IUPAC name of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one (CID 158830997) is [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one.
What is the SMILES notation for [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one?
The canonical SMILES for [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one is CC1(C)O[C@H]2[C@H]3C[C@@](OC(=O)CBr)(C[C@H]2O1)C(=O)O3.CC1(C)O[C@H]2[C@H]3C[C@]4(C[C@H]2O1)OC(=O)C=C4O3.
What is the InChIKey of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one?
The InChIKey is IXAUCMYJKILEFO-AQVABRJMSA-N. The full InChI is InChI=1S/C12H15BrO6.C12H14O5/c1-11(2)17-7-4-12(18-8(14)5-13)3-6(9(7)19-11)16-10(12)15;1-11(2)15-7-5-12-4-6(10(7)17-11)14-8(12)3-9(13)16-12/h6-7,9H,3-5H2,1-2H3;3,6-7,10H,4-5H2,1-2H3/t6-,7-,9+,12-;6-,7-,10+,12-/m11/s1.
What are the key properties of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one?
[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one has a molecular weight of 573.39 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate;(1R,3R,7S,8R)-5,5-dimethyl-4,6,9,13-tetraoxatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one is sourced from PubChem (CID 158830997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).