9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde

C32H26O7 — CID 162921126

IUPAC9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde
SMILESCOc1c2occ(CO[C@@H]3OCc4coc5c(OC)c6c(C)cccc6c3c45)c2c(C=O)c2cccc(C)c12
InChIInChI=1S/C32H26O7/c1-16-7-5-9-20-22(11-33)25-18(12-36-30(25)28(34-3)23(16)20)14-38-32-27-21-10-6-8-17(2)24(21)29(35-4)31-26(27)19(13-37-31)15-39-32/h5-13,32H,14-15H2,1-4H3/t32-/m1/s1
InChIKeyVPLKLUQNJXOYEG-JGCGQSQUSA-N
MW522.55 g/mol
LogP7.68
Rot. Bonds6

About 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde

9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde (PubChem CID 162921126) has the molecular formula C32H26O7 and a molecular weight of 522.55 g/mol. Its IUPAC name is 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde
PubChem CID162921126
Molecular FormulaC32H26O7
Molecular Weight522.55 g/mol
Exact Mass522.17
IUPAC Name9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde
SMILESCOc1c2occ(CO[C@@H]3OCc4coc5c(OC)c6c(C)cccc6c3c45)c2c(C=O)c2cccc(C)c12
InChIInChI=1S/C32H26O7/c1-16-7-5-9-20-22(11-33)25-18(12-36-30(25)28(34-3)23(16)20)14-38-32-27-21-10-6-8-17(2)24(21)29(35-4)31-26(27)19(13-37-31)15-39-32/h5-13,32H,14-15H2,1-4H3/t32-/m1/s1
InChIKeyVPLKLUQNJXOYEG-JGCGQSQUSA-N
XLogP7.68
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde?
The IUPAC name of 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde (CID 162921126) is 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde.
What is the SMILES notation for 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde?
The canonical SMILES for 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde is COc1c2occ(CO[C@@H]3OCc4coc5c(OC)c6c(C)cccc6c3c45)c2c(C=O)c2cccc(C)c12.
What is the InChIKey of 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde?
The InChIKey is VPLKLUQNJXOYEG-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H26O7/c1-16-7-5-9-20-22(11-33)25-18(12-36-30(25)28(34-3)23(16)20)14-38-32-27-21-10-6-8-17(2)24(21)29(35-4)31-26(27)19(13-37-31)15-39-32/h5-13,32H,14-15H2,1-4H3/t32-/m1/s1.
What are the key properties of 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde?
9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde has a molecular weight of 522.55 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-[[(15S)-8-methoxy-6-methyl-10,14-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,11-hexaen-15-yl]oxymethyl]-8-methylbenzo[f][1]benzofuran-4-carbaldehyde is sourced from PubChem (CID 162921126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).