(1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one

C21H28O7 — CID 162969149

IUPAC(1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
SMILESC[C@@]12OC[C@H]3OC(=O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C/C=C(/[C@H](OO)O1)[C@H]32
InChIInChI=1S/C21H28O7/c1-20-8-7-12(22)9-11(20)3-4-13-15(20)6-5-14-17-16(26-18(13)23)10-25-21(17,2)27-19(14)28-24/h3,5,12-13,15-17,19,22,24H,4,6-10H2,1-2H3/b14-5+/t12-,13+,15-,16+,17+,19-,20-,21+/m0/s1
InChIKeyRUHYVNDSXWCFOW-VPNZEDHFSA-N
MW392.45 g/mol
LogP2.55
Rot. Bonds1

About (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one

(1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one (PubChem CID 162969149) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one.

Molecular Properties

Compound Name(1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
PubChem CID162969149
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name(1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
SMILESC[C@@]12OC[C@H]3OC(=O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C/C=C(/[C@H](OO)O1)[C@H]32
InChIInChI=1S/C21H28O7/c1-20-8-7-12(22)9-11(20)3-4-13-15(20)6-5-14-17-16(26-18(13)23)10-25-21(17,2)27-19(14)28-24/h3,5,12-13,15-17,19,22,24H,4,6-10H2,1-2H3/b14-5+/t12-,13+,15-,16+,17+,19-,20-,21+/m0/s1
InChIKeyRUHYVNDSXWCFOW-VPNZEDHFSA-N
XLogP2.55
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
The IUPAC name of (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one (CID 162969149) is (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one.
What is the SMILES notation for (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
The canonical SMILES for (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one is C[C@@]12OC[C@H]3OC(=O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C/C=C(/[C@H](OO)O1)[C@H]32.
What is the InChIKey of (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
The InChIKey is RUHYVNDSXWCFOW-VPNZEDHFSA-N. The full InChI is InChI=1S/C21H28O7/c1-20-8-7-12(22)9-11(20)3-4-13-15(20)6-5-14-17-16(26-18(13)23)10-25-21(17,2)27-19(14)28-24/h3,5,12-13,15-17,19,22,24H,4,6-10H2,1-2H3/b14-5+/t12-,13+,15-,16+,17+,19-,20-,21+/m0/s1.
What are the key properties of (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one?
(1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one has a molecular weight of 392.45 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one is sourced from PubChem (CID 162969149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).