4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one

C48H58O7 — CID 162847661

IUPAC4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
SMILESCC(C)=CCCC(C)=C[C@H](CC(C)=CCc1c(O)c2ccccc2oc1=O)OCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C48H58O7/c1-32(2)15-12-19-35(5)29-38(30-36(6)26-28-42-46(50)40-22-9-11-24-44(40)55-48(42)52)53-31-37(7)20-14-17-33(3)16-13-18-34(4)25-27-41-45(49)39-21-8-10-23-43(39)54-47(41)51/h8-11,15-16,20-26,29,38,49-50H,12-14,17-19,27-28,30-31H2,1-7H3/t38-/m1/s1
InChIKeyDZZBDBJVZYCYGH-KXQOOQHDSA-N
MW746.99 g/mol
LogP11.91
Rot. Bonds19

About 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one

4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one (PubChem CID 162847661) has the molecular formula C48H58O7 and a molecular weight of 746.99 g/mol. Its IUPAC name is 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
PubChem CID162847661
Molecular FormulaC48H58O7
Molecular Weight746.99 g/mol
Exact Mass746.42
IUPAC Name4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
SMILESCC(C)=CCCC(C)=C[C@H](CC(C)=CCc1c(O)c2ccccc2oc1=O)OCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C48H58O7/c1-32(2)15-12-19-35(5)29-38(30-36(6)26-28-42-46(50)40-22-9-11-24-44(40)55-48(42)52)53-31-37(7)20-14-17-33(3)16-13-18-34(4)25-27-41-45(49)39-21-8-10-23-43(39)54-47(41)51/h8-11,15-16,20-26,29,38,49-50H,12-14,17-19,27-28,30-31H2,1-7H3/t38-/m1/s1
InChIKeyDZZBDBJVZYCYGH-KXQOOQHDSA-N
XLogP11.91
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one with MolForge

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Related Compounds

4-hydroxy-3-[(2E,6E,10Z)-12-[(2E,5S,6E)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
CID 163194944
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxy-2-oxochromene-6-carboxylic acid
CID 174454294
2-methyl-3-[(2E,6E,10Z,14E,18Z,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-diol
CID 163201273
2-[(2E,6E,10E,14E,18E,22Z,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methylnaphthalene-1,4-diol
CID 175684261
2-methyl-3-[(2E,6Z,10Z,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 172914185
2-methyl-3-[(2E,6E,10Z,14Z,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 134823864
2-methyl-3-[(2Z,6Z,10Z,14E,18E,22E,26Z,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-diol
CID 156599551
2-hydroxyethyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-6-carboxylate
CID 174454299
ethane;2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-diol
CID 144787594
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one (CID 162847661) is 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one is CC(C)=CCCC(C)=C[C@H](CC(C)=CCc1c(O)c2ccccc2oc1=O)OCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one?
The InChIKey is DZZBDBJVZYCYGH-KXQOOQHDSA-N. The full InChI is InChI=1S/C48H58O7/c1-32(2)15-12-19-35(5)29-38(30-36(6)26-28-42-46(50)40-22-9-11-24-44(40)55-48(42)52)53-31-37(7)20-14-17-33(3)16-13-18-34(4)25-27-41-45(49)39-21-8-10-23-43(39)54-47(41)51/h8-11,15-16,20-26,29,38,49-50H,12-14,17-19,27-28,30-31H2,1-7H3/t38-/m1/s1.
What are the key properties of 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one?
4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one has a molecular weight of 746.99 g/mol, XLogP of 11.91, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one is sourced from PubChem (CID 162847661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).