(3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione

C21H28O5 — CID 42609782

IUPAC(3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione
SMILESCC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCc2ccccc21
InChIInChI=1S/C21H28O5/c1-15(22)13-17(23)14-19(24)21-18-11-8-7-10-16(18)9-5-3-2-4-6-12-20(25)26-21/h7-8,10-11,17,21,23H,2-6,9,12-14H2,1H3/t17-,21-/m0/s1
InChIKeyAUKNNPICRLBOQA-UWJYYQICSA-N
MW360.45 g/mol
LogP3.47
Rot. Bonds5

About (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione

(3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione (PubChem CID 42609782) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione
PubChem CID42609782
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione
SMILESCC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCc2ccccc21
InChIInChI=1S/C21H28O5/c1-15(22)13-17(23)14-19(24)21-18-11-8-7-10-16(18)9-5-3-2-4-6-12-20(25)26-21/h7-8,10-11,17,21,23H,2-6,9,12-14H2,1H3/t17-,21-/m0/s1
InChIKeyAUKNNPICRLBOQA-UWJYYQICSA-N
XLogP3.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione?
The IUPAC name of (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione (CID 42609782) is (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione.
What is the SMILES notation for (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione?
The canonical SMILES for (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione is CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)CCCCCCCc2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione?
The InChIKey is AUKNNPICRLBOQA-UWJYYQICSA-N. The full InChI is InChI=1S/C21H28O5/c1-15(22)13-17(23)14-19(24)21-18-11-8-7-10-16(18)9-5-3-2-4-6-12-20(25)26-21/h7-8,10-11,17,21,23H,2-6,9,12-14H2,1H3/t17-,21-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione?
(3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione has a molecular weight of 360.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[(2S)-4-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]hexane-1,5-dione is sourced from PubChem (CID 42609782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).