7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol

C46H38O4 — CID 142377594

IUPAC7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol
SMILESC=C/C=C\c1c(C)c(C2=C\C/C=C\C(c3ccccc3)=C/C(C)=C/C=C\2)c2ccccc2c1-c1ccc2c(c1)oc1c(C)c(O)c(O)c(O)c12
InChIInChI=1S/C46H38O4/c1-5-6-21-35-29(3)40(32-18-10-11-19-33(26-28(2)15-14-20-32)31-16-8-7-9-17-31)36-22-12-13-23-37(36)41(35)34-24-25-38-39(27-34)50-46-30(4)43(47)45(49)44(48)42(38)46/h5-9,11-27,47-49H,1,10H2,2-4H3/b19-11-,20-14-,21-6-,28-15+,32-18-,33-26+
InChIKeyMNPUMYKICBRZOX-ZVDVJUBWSA-N
MW654.81 g/mol
LogP12.27
Rot. Bonds5

About 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol

7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol (PubChem CID 142377594) has the molecular formula C46H38O4 and a molecular weight of 654.81 g/mol. Its IUPAC name is 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol.

Molecular Properties

Compound Name7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol
PubChem CID142377594
Molecular FormulaC46H38O4
Molecular Weight654.81 g/mol
Exact Mass654.28
IUPAC Name7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol
SMILESC=C/C=C\c1c(C)c(C2=C\C/C=C\C(c3ccccc3)=C/C(C)=C/C=C\2)c2ccccc2c1-c1ccc2c(c1)oc1c(C)c(O)c(O)c(O)c12
InChIInChI=1S/C46H38O4/c1-5-6-21-35-29(3)40(32-18-10-11-19-33(26-28(2)15-14-20-32)31-16-8-7-9-17-31)36-22-12-13-23-37(36)41(35)34-24-25-38-39(27-34)50-46-30(4)43(47)45(49)44(48)42(38)46/h5-9,11-27,47-49H,1,10H2,2-4H3/b19-11-,20-14-,21-6-,28-15+,32-18-,33-26+
InChIKeyMNPUMYKICBRZOX-ZVDVJUBWSA-N
XLogP12.27
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 512.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol?
The IUPAC name of 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol (CID 142377594) is 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol.
What is the SMILES notation for 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol?
The canonical SMILES for 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol is C=C/C=C\c1c(C)c(C2=C\C/C=C\C(c3ccccc3)=C/C(C)=C/C=C\2)c2ccccc2c1-c1ccc2c(c1)oc1c(C)c(O)c(O)c(O)c12.
What is the InChIKey of 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol?
The InChIKey is MNPUMYKICBRZOX-ZVDVJUBWSA-N. The full InChI is InChI=1S/C46H38O4/c1-5-6-21-35-29(3)40(32-18-10-11-19-33(26-28(2)15-14-20-32)31-16-8-7-9-17-31)36-22-12-13-23-37(36)41(35)34-24-25-38-39(27-34)50-46-30(4)43(47)45(49)44(48)42(38)46/h5-9,11-27,47-49H,1,10H2,2-4H3/b19-11-,20-14-,21-6-,28-15+,32-18-,33-26+.
What are the key properties of 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol?
7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol has a molecular weight of 654.81 g/mol, XLogP of 12.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-4-[(1Z,4Z,6E,8E,10Z)-8-methyl-6-phenylcycloundeca-1,4,6,8,10-pentaen-1-yl]naphthalen-1-yl]-4-methyldibenzofuran-1,2,3-triol is sourced from PubChem (CID 142377594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).