2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate

C32H34Br2O10 — CID 122392157

IUPAC2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOc1ccc2c(c1)OC(=O)[C@@H]1[C@H]3C(=O)Oc4cc(OCCOC(=O)C(C)(C)Br)ccc4[C@@]3(C)[C@]21C
InChIInChI=1S/C32H34Br2O10/c1-29(2,33)27(37)41-13-11-39-17-7-9-19-21(15-17)43-25(35)23-24-26(36)44-22-16-18(40-12-14-42-28(38)30(3,4)34)8-10-20(22)32(24,6)31(19,23)5/h7-10,15-16,23-24H,11-14H2,1-6H3/t23-,24-,31+,32+/m0/s1
InChIKeyYXURYHIZVLHXAQ-NJKYLCJSSA-N
MW738.42 g/mol
LogP5.18
Rot. Bonds10

About 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate

2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate (PubChem CID 122392157) has the molecular formula C32H34Br2O10 and a molecular weight of 738.42 g/mol. Its IUPAC name is 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate
PubChem CID122392157
Molecular FormulaC32H34Br2O10
Molecular Weight738.42 g/mol
Exact Mass736.05
IUPAC Name2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOc1ccc2c(c1)OC(=O)[C@@H]1[C@H]3C(=O)Oc4cc(OCCOC(=O)C(C)(C)Br)ccc4[C@@]3(C)[C@]21C
InChIInChI=1S/C32H34Br2O10/c1-29(2,33)27(37)41-13-11-39-17-7-9-19-21(15-17)43-25(35)23-24-26(36)44-22-16-18(40-12-14-42-28(38)30(3,4)34)8-10-20(22)32(24,6)31(19,23)5/h7-10,15-16,23-24H,11-14H2,1-6H3/t23-,24-,31+,32+/m0/s1
InChIKeyYXURYHIZVLHXAQ-NJKYLCJSSA-N
XLogP5.18
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate (CID 122392157) is 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCOc1ccc2c(c1)OC(=O)[C@@H]1[C@H]3C(=O)Oc4cc(OCCOC(=O)C(C)(C)Br)ccc4[C@@]3(C)[C@]21C.
What is the InChIKey of 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is YXURYHIZVLHXAQ-NJKYLCJSSA-N. The full InChI is InChI=1S/C32H34Br2O10/c1-29(2,33)27(37)41-13-11-39-17-7-9-19-21(15-17)43-25(35)23-24-26(36)44-22-16-18(40-12-14-42-28(38)30(3,4)34)8-10-20(22)32(24,6)31(19,23)5/h7-10,15-16,23-24H,11-14H2,1-6H3/t23-,24-,31+,32+/m0/s1.
What are the key properties of 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate?
2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 738.42 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 122392157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).