(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

C22H29BrO4S — CID 10895968

IUPAC(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](Sc2ccc(Br)cc2)CC(=O)O1
InChIInChI=1S/C22H29BrO4S/c1-14-5-3-2-4-6-15-11-17(24)12-19(15)22(26)20(13-21(25)27-14)28-18-9-7-16(23)8-10-18/h4,6-10,14-15,17,19-20,22,24,26H,2-3,5,11-13H2,1H3/b6-4+/t14-,15+,17-,19+,20+,22-/m0/s1
InChIKeyWXVIQDJXMAVIGD-BAJBADSPSA-N
MW469.44 g/mol
LogP4.72
Rot. Bonds2

About (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (PubChem CID 10895968) has the molecular formula C22H29BrO4S and a molecular weight of 469.44 g/mol. Its IUPAC name is (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.

Molecular Properties

Compound Name(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
PubChem CID10895968
Molecular FormulaC22H29BrO4S
Molecular Weight469.44 g/mol
Exact Mass468.10
IUPAC Name(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](Sc2ccc(Br)cc2)CC(=O)O1
InChIInChI=1S/C22H29BrO4S/c1-14-5-3-2-4-6-15-11-17(24)12-19(15)22(26)20(13-21(25)27-14)28-18-9-7-16(23)8-10-18/h4,6-10,14-15,17,19-20,22,24,26H,2-3,5,11-13H2,1H3/b6-4+/t14-,15+,17-,19+,20+,22-/m0/s1
InChIKeyWXVIQDJXMAVIGD-BAJBADSPSA-N
XLogP4.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The IUPAC name of (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (CID 10895968) is (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.
What is the SMILES notation for (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The canonical SMILES for (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](Sc2ccc(Br)cc2)CC(=O)O1.
What is the InChIKey of (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The InChIKey is WXVIQDJXMAVIGD-BAJBADSPSA-N. The full InChI is InChI=1S/C22H29BrO4S/c1-14-5-3-2-4-6-15-11-17(24)12-19(15)22(26)20(13-21(25)27-14)28-18-9-7-16(23)8-10-18/h4,6-10,14-15,17,19-20,22,24,26H,2-3,5,11-13H2,1H3/b6-4+/t14-,15+,17-,19+,20+,22-/m0/s1.
What are the key properties of (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
(1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one has a molecular weight of 469.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7S,11E,13S,15S)-3-(4-bromophenyl)sulfanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is sourced from PubChem (CID 10895968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).