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

C22H30O4Se — CID 10982991

IUPAC(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-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]c2ccccc2)CC(=O)O1
InChIInChI=1S/C22H30O4Se/c1-15-8-4-2-5-9-16-12-17(23)13-19(16)22(25)20(14-21(24)26-15)27-18-10-6-3-7-11-18/h3,5-7,9-11,15-17,19-20,22-23,25H,2,4,8,12-14H2,1H3/b9-5+/t15-,16+,17-,19+,20+,22-/m0/s1
InChIKeyLPADNYFBEMZNNM-LJJFVIJXSA-N
MW437.44 g/mol
LogP2.61
Rot. Bonds2

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

(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (PubChem CID 10982991) has the molecular formula C22H30O4Se and a molecular weight of 437.44 g/mol. Its IUPAC name is (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.

Molecular Properties

Compound Name(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
PubChem CID10982991
Molecular FormulaC22H30O4Se
Molecular Weight437.44 g/mol
Exact Mass438.13
IUPAC Name(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-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]c2ccccc2)CC(=O)O1
InChIInChI=1S/C22H30O4Se/c1-15-8-4-2-5-9-16-12-17(23)13-19(16)22(25)20(14-21(24)26-15)27-18-10-6-3-7-11-18/h3,5-7,9-11,15-17,19-20,22-23,25H,2,4,8,12-14H2,1H3/b9-5+/t15-,16+,17-,19+,20+,22-/m0/s1
InChIKeyLPADNYFBEMZNNM-LJJFVIJXSA-N
XLogP2.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.61
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'}

Analyze (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-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)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The IUPAC name of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (CID 10982991) is (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.
What is the SMILES notation for (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The canonical SMILES for (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-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]c2ccccc2)CC(=O)O1.
What is the InChIKey of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The InChIKey is LPADNYFBEMZNNM-LJJFVIJXSA-N. The full InChI is InChI=1S/C22H30O4Se/c1-15-8-4-2-5-9-16-12-17(23)13-19(16)22(25)20(14-21(24)26-15)27-18-10-6-3-7-11-18/h3,5-7,9-11,15-17,19-20,22-23,25H,2,4,8,12-14H2,1H3/b9-5+/t15-,16+,17-,19+,20+,22-/m0/s1.
What are the key properties of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one has a molecular weight of 437.44 g/mol, XLogP of 2.61, 2 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)-2,15-dihydroxy-7-methyl-3-phenylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is sourced from PubChem (CID 10982991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).