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

C17H28O4Se — CID 10970813

IUPAC(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESC[Se][C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O
InChIInChI=1S/C17H28O4Se/c1-11-6-4-3-5-7-12-8-13(18)9-14(12)17(20)15(22-2)10-16(19)21-11/h5,7,11-15,17-18,20H,3-4,6,8-10H2,1-2H3/b7-5+/t11-,12+,13-,14+,15+,17-/m0/s1
InChIKeyCCNATFPAWRYEPF-OFOOJMDESA-N
MW375.37 g/mol
LogP2.34
Rot. Bonds1

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

(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (PubChem CID 10970813) has the molecular formula C17H28O4Se and a molecular weight of 375.37 g/mol. Its IUPAC name is (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-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-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
PubChem CID10970813
Molecular FormulaC17H28O4Se
Molecular Weight375.37 g/mol
Exact Mass376.12
IUPAC Name(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESC[Se][C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O
InChIInChI=1S/C17H28O4Se/c1-11-6-4-3-5-7-12-8-13(18)9-14(12)17(20)15(22-2)10-16(19)21-11/h5,7,11-15,17-18,20H,3-4,6,8-10H2,1-2H3/b7-5+/t11-,12+,13-,14+,15+,17-/m0/s1
InChIKeyCCNATFPAWRYEPF-OFOOJMDESA-N
XLogP2.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.34
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)-2,15-dihydroxy-7-methyl-3-methylselanyl-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-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (CID 10970813) is (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-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-methylselanyl-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-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is C[Se][C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O.
What is the InChIKey of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The InChIKey is CCNATFPAWRYEPF-OFOOJMDESA-N. The full InChI is InChI=1S/C17H28O4Se/c1-11-6-4-3-5-7-12-8-13(18)9-14(12)17(20)15(22-2)10-16(19)21-11/h5,7,11-15,17-18,20H,3-4,6,8-10H2,1-2H3/b7-5+/t11-,12+,13-,14+,15+,17-/m0/s1.
What are the key properties of (1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-3-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one has a molecular weight of 375.37 g/mol, XLogP of 2.34, 1 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-methylselanyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is sourced from PubChem (CID 10970813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).