[(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate

C15H13BrO8 — CID 163666904

IUPAC[(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate
SMILESO=C(CBr)O[C@@]12COC(=O)C34C5CC6OC(=O)C3(C6O5)C1OC4C2
InChIInChI=1S/C15H13BrO8/c16-3-8(17)24-13-2-7-14(11(18)20-4-13)6-1-5-9(22-6)15(14,10(13)23-7)12(19)21-5/h5-7,9-10H,1-4H2/t5?,6?,7?,9?,10?,13-,14?,15?/m0/s1
InChIKeyIZGDUPUNNOIVNF-FYZHIEQUSA-N
MW401.17 g/mol
LogP-0.54
Rot. Bonds2

About [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate

[(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate (PubChem CID 163666904) has the molecular formula C15H13BrO8 and a molecular weight of 401.17 g/mol. Its IUPAC name is [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate
PubChem CID163666904
Molecular FormulaC15H13BrO8
Molecular Weight401.17 g/mol
Exact Mass399.98
IUPAC Name[(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate
SMILESO=C(CBr)O[C@@]12COC(=O)C34C5CC6OC(=O)C3(C6O5)C1OC4C2
InChIInChI=1S/C15H13BrO8/c16-3-8(17)24-13-2-7-14(11(18)20-4-13)6-1-5-9(22-6)15(14,10(13)23-7)12(19)21-5/h5-7,9-10H,1-4H2/t5?,6?,7?,9?,10?,13-,14?,15?/m0/s1
InChIKeyIZGDUPUNNOIVNF-FYZHIEQUSA-N
XLogP-0.54
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate?
The IUPAC name of [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate (CID 163666904) is [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate.
What is the SMILES notation for [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate?
The canonical SMILES for [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate is O=C(CBr)O[C@@]12COC(=O)C34C5CC6OC(=O)C3(C6O5)C1OC4C2.
What is the InChIKey of [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate?
The InChIKey is IZGDUPUNNOIVNF-FYZHIEQUSA-N. The full InChI is InChI=1S/C15H13BrO8/c16-3-8(17)24-13-2-7-14(11(18)20-4-13)6-1-5-9(22-6)15(14,10(13)23-7)12(19)21-5/h5-7,9-10H,1-4H2/t5?,6?,7?,9?,10?,13-,14?,15?/m0/s1.
What are the key properties of [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate?
[(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate has a molecular weight of 401.17 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3,12-dioxo-4,9,13,16-tetraoxahexacyclo[12.2.1.02,8.02,11.06,10.011,15]heptadecan-6-yl] 2-bromoacetate is sourced from PubChem (CID 163666904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).