[(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate

C42H46O8 — CID 89117958

IUPAC[(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc4c3-c3c(O)cccc3OC[C@@H](C)O4)cc2)cc1
InChIInChI=1S/C42H46O8/c1-3-39(44)47-28-12-10-8-6-4-5-7-9-11-27-46-34-25-23-32(24-26-34)31-19-21-33(22-20-31)42(45)50-38-18-14-17-37-41(38)40-35(43)15-13-16-36(40)48-29-30(2)49-37/h3,13-26,30,43H,1,4-12,27-29H2,2H3/t30-/m1/s1
InChIKeyRZSFMFABKYEWSI-SSEXGKCCSA-N
MW678.82 g/mol
LogP9.72
Rot. Bonds17

About [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate

[(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate (PubChem CID 89117958) has the molecular formula C42H46O8 and a molecular weight of 678.82 g/mol. Its IUPAC name is [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate.

Molecular Properties

Compound Name[(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
PubChem CID89117958
Molecular FormulaC42H46O8
Molecular Weight678.82 g/mol
Exact Mass678.32
IUPAC Name[(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc4c3-c3c(O)cccc3OC[C@@H](C)O4)cc2)cc1
InChIInChI=1S/C42H46O8/c1-3-39(44)47-28-12-10-8-6-4-5-7-9-11-27-46-34-25-23-32(24-26-34)31-19-21-33(22-20-31)42(45)50-38-18-14-17-37-41(38)40-35(43)15-13-16-36(40)48-29-30(2)49-37/h3,13-26,30,43H,1,4-12,27-29H2,2H3/t30-/m1/s1
InChIKeyRZSFMFABKYEWSI-SSEXGKCCSA-N
XLogP9.72
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate with MolForge

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Related Compounds

[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate
CID 89117942
[16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate
CID 123511215
[4-[[16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 123601793
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 57143193
[(2S,3S)-3-[4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 70118496
[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
CID 57102695
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137

Frequently Asked Questions

What is the IUPAC name of [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The IUPAC name of [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate (CID 89117958) is [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate.
What is the SMILES notation for [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The canonical SMILES for [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3cccc4c3-c3c(O)cccc3OC[C@@H](C)O4)cc2)cc1.
What is the InChIKey of [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The InChIKey is RZSFMFABKYEWSI-SSEXGKCCSA-N. The full InChI is InChI=1S/C42H46O8/c1-3-39(44)47-28-12-10-8-6-4-5-7-9-11-27-46-34-25-23-32(24-26-34)31-19-21-33(22-20-31)42(45)50-38-18-14-17-37-41(38)40-35(43)15-13-16-36(40)48-29-30(2)49-37/h3,13-26,30,43H,1,4-12,27-29H2,2H3/t30-/m1/s1.
What are the key properties of [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
[(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate has a molecular weight of 678.82 g/mol, XLogP of 9.72, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate is sourced from PubChem (CID 89117958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).