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

C23H32O4Se — CID 10874069

IUPAC(1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-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]([Se]Cc2ccccc2)CC(=O)O1
InChIInChI=1S/C23H32O4Se/c1-16-8-4-2-7-11-18-12-19(24)13-20(18)23(26)21(14-22(25)27-16)28-15-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-21,23-24,26H,2,4,8,12-15H2,1H3/b11-7+/t16-,18+,19-,20+,21+,23-/m0/s1
InChIKeyZGBSHMOYPHIUMT-LHHYAPNZSA-N
MW451.47 g/mol
LogP3.49
Rot. Bonds3

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

(1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (PubChem CID 10874069) has the molecular formula C23H32O4Se and a molecular weight of 451.47 g/mol. Its IUPAC name is (1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-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-benzylselanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
PubChem CID10874069
Molecular FormulaC23H32O4Se
Molecular Weight451.47 g/mol
Exact Mass452.15
IUPAC Name(1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-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]([Se]Cc2ccccc2)CC(=O)O1
InChIInChI=1S/C23H32O4Se/c1-16-8-4-2-7-11-18-12-19(24)13-20(18)23(26)21(14-22(25)27-16)28-15-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-21,23-24,26H,2,4,8,12-15H2,1H3/b11-7+/t16-,18+,19-,20+,21+,23-/m0/s1
InChIKeyZGBSHMOYPHIUMT-LHHYAPNZSA-N
XLogP3.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-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-benzylselanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (CID 10874069) is (1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-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-benzylselanyl-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-benzylselanyl-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]([Se]Cc2ccccc2)CC(=O)O1.
What is the InChIKey of (1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The InChIKey is ZGBSHMOYPHIUMT-LHHYAPNZSA-N. The full InChI is InChI=1S/C23H32O4Se/c1-16-8-4-2-7-11-18-12-19(24)13-20(18)23(26)21(14-22(25)27-16)28-15-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-21,23-24,26H,2,4,8,12-15H2,1H3/b11-7+/t16-,18+,19-,20+,21+,23-/m0/s1.
What are the key properties of (1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
(1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one has a molecular weight of 451.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7S,11E,13S,15S)-3-benzylselanyl-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is sourced from PubChem (CID 10874069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).