2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one

C46H48O11 — CID 154972575

IUPAC2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
SMILESCC(C)=CCc1c(O)c(C(/C=C(/C)CC(C)c2ccc(O)cc2O)CC(=O)c2ccc(O)cc2O)c(O)c2c1OC1(CC=C(C)C)c3ccc(O)cc3OC1C2=O
InChIInChI=1S/C46H48O11/c1-23(2)7-11-33-41(53)39(42(54)40-43(55)45-46(57-44(33)40,16-15-24(3)4)34-14-10-30(49)22-38(34)56-45)27(19-35(50)32-13-9-29(48)21-37(32)52)18-25(5)17-26(6)31-12-8-28(47)20-36(31)51/h7-10,12-15,18,20-22,26-27,45,47-49,51-54H,11,16-17,19H2,1-6H3/b25-18-
InChIKeyJGDXNEINWIRXJJ-BWAHOGKJSA-N
MW776.88 g/mol
LogP9.22
Rot. Bonds12

About 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one

2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one (PubChem CID 154972575) has the molecular formula C46H48O11 and a molecular weight of 776.88 g/mol. Its IUPAC name is 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one.

Molecular Properties

Compound Name2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
PubChem CID154972575
Molecular FormulaC46H48O11
Molecular Weight776.88 g/mol
Exact Mass776.32
IUPAC Name2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
SMILESCC(C)=CCc1c(O)c(C(/C=C(/C)CC(C)c2ccc(O)cc2O)CC(=O)c2ccc(O)cc2O)c(O)c2c1OC1(CC=C(C)C)c3ccc(O)cc3OC1C2=O
InChIInChI=1S/C46H48O11/c1-23(2)7-11-33-41(53)39(42(54)40-43(55)45-46(57-44(33)40,16-15-24(3)4)34-14-10-30(49)22-38(34)56-45)27(19-35(50)32-13-9-29(48)21-37(32)52)18-25(5)17-26(6)31-12-8-28(47)20-36(31)51/h7-10,12-15,18,20-22,26-27,45,47-49,51-54H,11,16-17,19H2,1-6H3/b25-18-
InChIKeyJGDXNEINWIRXJJ-BWAHOGKJSA-N
XLogP9.22
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500776.88
LogP ≤ 59.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one with MolForge

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Related Compounds

2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
CID 154972574
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
CID 74177091
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 11964495
(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one
CID 51542656
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
(4E,7E)-1-(2,4-dihydroxyphenyl)-3,4,8,12-tetramethyltrideca-4,7,11-trien-1-one
CID 71574038
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71473351
(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
CID 101098713
(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11,21-bis(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one
CID 162901764
(7S)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044002
(7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044003
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 101110303

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one?
The IUPAC name of 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one (CID 154972575) is 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one.
What is the SMILES notation for 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one?
The canonical SMILES for 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one is CC(C)=CCc1c(O)c(C(/C=C(/C)CC(C)c2ccc(O)cc2O)CC(=O)c2ccc(O)cc2O)c(O)c2c1OC1(CC=C(C)C)c3ccc(O)cc3OC1C2=O.
What is the InChIKey of 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one?
The InChIKey is JGDXNEINWIRXJJ-BWAHOGKJSA-N. The full InChI is InChI=1S/C46H48O11/c1-23(2)7-11-33-41(53)39(42(54)40-43(55)45-46(57-44(33)40,16-15-24(3)4)34-14-10-30(49)22-38(34)56-45)27(19-35(50)32-13-9-29(48)21-37(32)52)18-25(5)17-26(6)31-12-8-28(47)20-36(31)51/h7-10,12-15,18,20-22,26-27,45,47-49,51-54H,11,16-17,19H2,1-6H3/b25-18-.
What are the key properties of 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one?
2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one has a molecular weight of 776.88 g/mol, XLogP of 9.22, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1,7-bis(2,4-dihydroxyphenyl)-5-methyl-1-oxooct-4-en-3-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one is sourced from PubChem (CID 154972575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).