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

C48H58O7 — CID 89038142

IUPAC(2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
SMILESC=CCOOCCCCCCOc1ccc(OOC[C@](c2ccccc2)(C2Oc3ccc4c(c3[C@H]3c5ccccc5CC[C@H]3O2)CCCC4)C(C)(C)C)cc1
InChIInChI=1S/C48H58O7/c1-5-31-50-51-33-16-7-6-15-32-49-38-25-27-39(28-26-38)55-52-34-48(47(2,3)4,37-19-9-8-10-20-37)46-53-42-29-23-35-17-11-13-21-40(35)44(42)45-41-22-14-12-18-36(41)24-30-43(45)54-46/h5,8-11,13,17,19-21,24-28,30,42,44,46H,1,6-7,12,14-16,18,22-23,29,31-34H2,2-4H3/t42-,44+,46?,48+/m1/s1
InChIKeyWMUPOMWHIFLZCB-XMPBWQRXSA-N
MW746.98 g/mol
LogP10.82
Rot. Bonds17

About (2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene (PubChem CID 89038142) has the molecular formula C48H58O7 and a molecular weight of 746.98 g/mol. Its IUPAC name is (2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
PubChem CID89038142
Molecular FormulaC48H58O7
Molecular Weight746.98 g/mol
Exact Mass746.42
IUPAC Name(2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene
SMILESC=CCOOCCCCCCOc1ccc(OOC[C@](c2ccccc2)(C2Oc3ccc4c(c3[C@H]3c5ccccc5CC[C@H]3O2)CCCC4)C(C)(C)C)cc1
InChIInChI=1S/C48H58O7/c1-5-31-50-51-33-16-7-6-15-32-49-38-25-27-39(28-26-38)55-52-34-48(47(2,3)4,37-19-9-8-10-20-37)46-53-42-29-23-35-17-11-13-21-40(35)44(42)45-41-22-14-12-18-36(41)24-30-43(45)54-46/h5,8-11,13,17,19-21,24-28,30,42,44,46H,1,6-7,12,14-16,18,22-23,29,31-34H2,2-4H3/t42-,44+,46?,48+/m1/s1
InChIKeyWMUPOMWHIFLZCB-XMPBWQRXSA-N
XLogP10.82
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 510.82
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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaene (CID 89038142) is (2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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(OOC[C@](c2ccccc2)(C2Oc3ccc4c(c3[C@H]3c5ccccc5CC[C@H]3O2)CCCC4)C(C)(C)C)cc1.
What is the InChIKey of (2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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 WMUPOMWHIFLZCB-XMPBWQRXSA-N. The full InChI is InChI=1S/C48H58O7/c1-5-31-50-51-33-16-7-6-15-32-49-38-25-27-39(28-26-38)55-52-34-48(47(2,3)4,37-19-9-8-10-20-37)46-53-42-29-23-35-17-11-13-21-40(35)44(42)45-41-22-14-12-18-36(41)24-30-43(45)54-46/h5,8-11,13,17,19-21,24-28,30,42,44,46H,1,6-7,12,14-16,18,22-23,29,31-34H2,2-4H3/t42-,44+,46?,48+/m1/s1.
What are the key properties of (2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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 746.98 g/mol, XLogP of 10.82, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R)-13-[(2S)-3,3-dimethyl-2-phenyl-1-[4-(6-prop-2-enylperoxyhexoxy)phenyl]peroxybutan-2-yl]-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 89038142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).