ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane

C28H46O6 — CID 143448384

IUPACethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane
SMILESC=CC1OC2C3=C(C)CCC(OO)(/C=C4/[C@@H]5COC5CCC4(C)C2O1)C3(C)C.CCC.CCO
InChIInChI=1S/C23H32O5.C3H8.C2H6O/c1-6-17-26-19-18-13(2)7-10-23(28-24,21(18,3)4)11-15-14-12-25-16(14)8-9-22(15,5)20(19)27-17;1-3-2;1-2-3/h6,11,14,16-17,19-20,24H,1,7-10,12H2,2-5H3;3H2,1-2H3;3H,2H2,1H3/b15-11-;;/t14-,16?,17?,19?,20?,22?,23?;;/m0../s1
InChIKeyDXWGRYFCGRQFPN-ZNZFBSQSSA-N
MW478.67 g/mol
LogP5.82
Rot. Bonds2

About ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane

ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane (PubChem CID 143448384) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane.

Molecular Properties

Compound Nameethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane
PubChem CID143448384
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Nameethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane
SMILESC=CC1OC2C3=C(C)CCC(OO)(/C=C4/[C@@H]5COC5CCC4(C)C2O1)C3(C)C.CCC.CCO
InChIInChI=1S/C23H32O5.C3H8.C2H6O/c1-6-17-26-19-18-13(2)7-10-23(28-24,21(18,3)4)11-15-14-12-25-16(14)8-9-22(15,5)20(19)27-17;1-3-2;1-2-3/h6,11,14,16-17,19-20,24H,1,7-10,12H2,2-5H3;3H2,1-2H3;3H,2H2,1H3/b15-11-;;/t14-,16?,17?,19?,20?,22?,23?;;/m0../s1
InChIKeyDXWGRYFCGRQFPN-ZNZFBSQSSA-N
XLogP5.82
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane?
The IUPAC name of ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane (CID 143448384) is ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane.
What is the SMILES notation for ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane?
The canonical SMILES for ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane is C=CC1OC2C3=C(C)CCC(OO)(/C=C4/[C@@H]5COC5CCC4(C)C2O1)C3(C)C.CCC.CCO.
What is the InChIKey of ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane?
The InChIKey is DXWGRYFCGRQFPN-ZNZFBSQSSA-N. The full InChI is InChI=1S/C23H32O5.C3H8.C2H6O/c1-6-17-26-19-18-13(2)7-10-23(28-24,21(18,3)4)11-15-14-12-25-16(14)8-9-22(15,5)20(19)27-17;1-3-2;1-2-3/h6,11,14,16-17,19-20,24H,1,7-10,12H2,2-5H3;3H2,1-2H3;3H,2H2,1H3/b15-11-;;/t14-,16?,17?,19?,20?,22?,23?;;/m0../s1.
What are the key properties of ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane?
ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane has a molecular weight of 478.67 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane is sourced from PubChem (CID 143448384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).