(1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

C27H31BrO5 — CID 11846833

IUPAC(1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccc(Br)cc3)O[C@]12C(=O)CO
InChIInChI=1S/C27H31BrO5/c1-26-11-10-20-19-9-7-18(30)12-16(19)4-8-21(20)22(26)13-24-27(26,23(31)14-29)33-25(32-24)15-2-5-17(28)6-3-15/h2-3,5-6,12,19-22,24-25,29H,4,7-11,13-14H2,1H3/t19-,20+,21+,22-,24+,25+,26-,27+/m0/s1
InChIKeyVFAXYMFYKNSWJA-NJORDEGNSA-N
MW515.44 g/mol
LogP4.91
Rot. Bonds3

About (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

(1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (PubChem CID 11846833) has the molecular formula C27H31BrO5 and a molecular weight of 515.44 g/mol. Its IUPAC name is (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

Molecular Properties

Compound Name(1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
PubChem CID11846833
Molecular FormulaC27H31BrO5
Molecular Weight515.44 g/mol
Exact Mass514.14
IUPAC Name(1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccc(Br)cc3)O[C@]12C(=O)CO
InChIInChI=1S/C27H31BrO5/c1-26-11-10-20-19-9-7-18(30)12-16(19)4-8-21(20)22(26)13-24-27(26,23(31)14-29)33-25(32-24)15-2-5-17(28)6-3-15/h2-3,5-6,12,19-22,24-25,29H,4,7-11,13-14H2,1H3/t19-,20+,21+,22-,24+,25+,26-,27+/m0/s1
InChIKeyVFAXYMFYKNSWJA-NJORDEGNSA-N
XLogP4.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The IUPAC name of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (CID 11846833) is (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.
What is the SMILES notation for (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The canonical SMILES for (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccc(Br)cc3)O[C@]12C(=O)CO.
What is the InChIKey of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The InChIKey is VFAXYMFYKNSWJA-NJORDEGNSA-N. The full InChI is InChI=1S/C27H31BrO5/c1-26-11-10-20-19-9-7-18(30)12-16(19)4-8-21(20)22(26)13-24-27(26,23(31)14-29)33-25(32-24)15-2-5-17(28)6-3-15/h2-3,5-6,12,19-22,24-25,29H,4,7-11,13-14H2,1H3/t19-,20+,21+,22-,24+,25+,26-,27+/m0/s1.
What are the key properties of (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
(1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one has a molecular weight of 515.44 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,8S,9S,12S,13R)-6-(4-bromophenyl)-8-(2-hydroxyacetyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is sourced from PubChem (CID 11846833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).