1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol

C49H40O12 — CID 139492113

IUPAC1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol
SMILESOc1cc(Cc2ccc(O)c(O)c2)c2c(Cc3ccc(O)c(O)c3)cc(O)c(Cc3c(O)cc(Cc4ccc(O)c(O)c4)c4c(Cc5ccc(O)c(O)c5)cc(O)cc34)c2c1
InChIInChI=1S/C49H40O12/c50-32-17-28(9-24-1-5-38(52)44(58)13-24)48-30(11-26-3-7-40(54)46(60)15-26)19-42(56)34(36(48)21-32)23-35-37-22-33(51)18-29(10-25-2-6-39(53)45(59)14-25)49(37)31(20-43(35)57)12-27-4-8-41(55)47(61)16-27/h1-8,13-22,50-61H,9-12,23H2
InChIKeyLXSRRHFIEPBDPU-UHFFFAOYSA-N
MW820.85 g/mol
LogP8.41
Rot. Bonds10

About 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol

1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol (PubChem CID 139492113) has the molecular formula C49H40O12 and a molecular weight of 820.85 g/mol. Its IUPAC name is 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol.

Molecular Properties

Compound Name1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol
PubChem CID139492113
Molecular FormulaC49H40O12
Molecular Weight820.85 g/mol
Exact Mass820.25
IUPAC Name1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol
SMILESOc1cc(Cc2ccc(O)c(O)c2)c2c(Cc3ccc(O)c(O)c3)cc(O)c(Cc3c(O)cc(Cc4ccc(O)c(O)c4)c4c(Cc5ccc(O)c(O)c5)cc(O)cc34)c2c1
InChIInChI=1S/C49H40O12/c50-32-17-28(9-24-1-5-38(52)44(58)13-24)48-30(11-26-3-7-40(54)46(60)15-26)19-42(56)34(36(48)21-32)23-35-37-22-33(51)18-29(10-25-2-6-39(53)45(59)14-25)49(37)31(20-43(35)57)12-27-4-8-41(55)47(61)16-27/h1-8,13-22,50-61H,9-12,23H2
InChIKeyLXSRRHFIEPBDPU-UHFFFAOYSA-N
XLogP8.41
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500820.85
LogP ≤ 58.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol?
The IUPAC name of 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol (CID 139492113) is 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol.
What is the SMILES notation for 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol?
The canonical SMILES for 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol is Oc1cc(Cc2ccc(O)c(O)c2)c2c(Cc3ccc(O)c(O)c3)cc(O)c(Cc3c(O)cc(Cc4ccc(O)c(O)c4)c4c(Cc5ccc(O)c(O)c5)cc(O)cc34)c2c1.
What is the InChIKey of 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol?
The InChIKey is LXSRRHFIEPBDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40O12/c50-32-17-28(9-24-1-5-38(52)44(58)13-24)48-30(11-26-3-7-40(54)46(60)15-26)19-42(56)34(36(48)21-32)23-35-37-22-33(51)18-29(10-25-2-6-39(53)45(59)14-25)49(37)31(20-43(35)57)12-27-4-8-41(55)47(61)16-27/h1-8,13-22,50-61H,9-12,23H2.
What are the key properties of 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol?
1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol has a molecular weight of 820.85 g/mol, XLogP of 8.41, 10 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis[(3,4-dihydroxyphenyl)methyl]-2,7-dihydroxynaphthalen-1-yl]methyl]-4,5-bis[(3,4-dihydroxyphenyl)methyl]naphthalene-2,7-diol is sourced from PubChem (CID 139492113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).