(2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene

C45H52O7 — CID 89038135

IUPAC(2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
SMILESC=CCOOCCCCCCOc1ccc(COOC(C)(c2ccccc2)C2Oc3ccc4c(c3[C@H]3c5ccccc5CC[C@H]3O2)CCCC4)cc1
InChIInChI=1S/C45H52O7/c1-3-29-47-48-31-14-5-4-13-30-46-37-25-21-33(22-26-37)32-49-52-45(2,36-17-7-6-8-18-36)44-50-40-27-23-34-15-9-11-19-38(34)42(40)43-39-20-12-10-16-35(39)24-28-41(43)51-44/h3,6-9,11,15,17-19,21-22,24-26,28,40,42,44H,1,4-5,10,12-14,16,20,23,27,29-32H2,2H3/t40-,42+,44?,45?/m1/s1
InChIKeyZAMCOLVGHNHUOH-VNLKDEDSSA-N
MW704.90 g/mol
LogP9.88
Rot. Bonds17

About (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene

(2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene (PubChem CID 89038135) has the molecular formula C45H52O7 and a molecular weight of 704.90 g/mol. Its IUPAC name is (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene.

Molecular Properties

Compound Name(2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
PubChem CID89038135
Molecular FormulaC45H52O7
Molecular Weight704.90 g/mol
Exact Mass704.37
IUPAC Name(2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
SMILESC=CCOOCCCCCCOc1ccc(COOC(C)(c2ccccc2)C2Oc3ccc4c(c3[C@H]3c5ccccc5CC[C@H]3O2)CCCC4)cc1
InChIInChI=1S/C45H52O7/c1-3-29-47-48-31-14-5-4-13-30-46-37-25-21-33(22-26-37)32-49-52-45(2,36-17-7-6-8-18-36)44-50-40-27-23-34-15-9-11-19-38(34)42(40)43-39-20-12-10-16-35(39)24-28-41(43)51-44/h3,6-9,11,15,17-19,21-22,24-26,28,40,42,44H,1,4-5,10,12-14,16,20,23,27,29-32H2,2H3/t40-,42+,44?,45?/m1/s1
InChIKeyZAMCOLVGHNHUOH-VNLKDEDSSA-N
XLogP9.88
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene?
The IUPAC name of (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene (CID 89038135) is (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene.
What is the SMILES notation for (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene?
The canonical SMILES for (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene is C=CCOOCCCCCCOc1ccc(COOC(C)(c2ccccc2)C2Oc3ccc4c(c3[C@H]3c5ccccc5CC[C@H]3O2)CCCC4)cc1.
What is the InChIKey of (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene?
The InChIKey is ZAMCOLVGHNHUOH-VNLKDEDSSA-N. The full InChI is InChI=1S/C45H52O7/c1-3-29-47-48-31-14-5-4-13-30-46-37-25-21-33(22-26-37)32-49-52-45(2,36-17-7-6-8-18-36)44-50-40-27-23-34-15-9-11-19-38(34)42(40)43-39-20-12-10-16-35(39)24-28-41(43)51-44/h3,6-9,11,15,17-19,21-22,24-26,28,40,42,44H,1,4-5,10,12-14,16,20,23,27,29-32H2,2H3/t40-,42+,44?,45?/m1/s1.
What are the key properties of (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene?
(2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene has a molecular weight of 704.90 g/mol, XLogP of 9.88, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R)-13-[1-phenyl-1-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]ethyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene is sourced from PubChem (CID 89038135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).