7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

C41H38O10 — CID 137183469

IUPAC7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCc1cc(C)c2c(O)c(/C=C3\C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(C(C)C)c(O)c(O)c(C=O)c6c5O)c(O)c43)c(=O)oc2c1
InChIInChI=1S/C41H38O10/c1-15(2)27-21-11-19(7)30(31-20(8)12-22-28(16(3)4)40(49)36(45)25(14-42)33(22)38(31)47)37(46)32(21)23(35(44)39(27)48)13-24-34(43)29-18(6)9-17(5)10-26(29)51-41(24)50/h9-16,43,45-49H,1-8H3/b23-13-
InChIKeyBUEFKUIYCLTUSI-QRVIBDJDSA-N
MW690.75 g/mol
LogP8.36
Rot. Bonds5

About 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (PubChem CID 137183469) has the molecular formula C41H38O10 and a molecular weight of 690.75 g/mol. Its IUPAC name is 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID137183469
Molecular FormulaC41H38O10
Molecular Weight690.75 g/mol
Exact Mass690.25
IUPAC Name7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
SMILESCc1cc(C)c2c(O)c(/C=C3\C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(C(C)C)c(O)c(O)c(C=O)c6c5O)c(O)c43)c(=O)oc2c1
InChIInChI=1S/C41H38O10/c1-15(2)27-21-11-19(7)30(31-20(8)12-22-28(16(3)4)40(49)36(45)25(14-42)33(22)38(31)47)37(46)32(21)23(35(44)39(27)48)13-24-34(43)29-18(6)9-17(5)10-26(29)51-41(24)50/h9-16,43,45-49H,1-8H3/b23-13-
InChIKeyBUEFKUIYCLTUSI-QRVIBDJDSA-N
XLogP8.36
TPSA185.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 58.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The IUPAC name of 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde (CID 137183469) is 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The canonical SMILES for 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is Cc1cc(C)c2c(O)c(/C=C3\C(=O)C(O)=C(C(C)C)c4cc(C)c(-c5c(C)cc6c(C(C)C)c(O)c(O)c(C=O)c6c5O)c(O)c43)c(=O)oc2c1.
What is the InChIKey of 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
The InChIKey is BUEFKUIYCLTUSI-QRVIBDJDSA-N. The full InChI is InChI=1S/C41H38O10/c1-15(2)27-21-11-19(7)30(31-20(8)12-22-28(16(3)4)40(49)36(45)25(14-42)33(22)38(31)47)37(46)32(21)23(35(44)39(27)48)13-24-34(43)29-18(6)9-17(5)10-26(29)51-41(24)50/h9-16,43,45-49H,1-8H3/b23-13-.
What are the key properties of 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde?
7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde has a molecular weight of 690.75 g/mol, XLogP of 8.36, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(8Z)-1,6-dihydroxy-8-[(4-hydroxy-5,7-dimethyl-2-oxochromen-3-yl)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 137183469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).