[(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate

C38H46O8 — CID 164628722

IUPAC[(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate
SMILESCC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)O[C@@H](Cc2c(OCC=C(C)C)ccc3ccc(=O)oc23)C(C)(C)O)c(O)cc1O
InChIInChI=1S/C38H46O8/c1-24(2)9-8-10-26(5)11-12-28-21-29(32(40)23-31(28)39)15-18-35(41)45-34(38(6,7)43)22-30-33(44-20-19-25(3)4)16-13-27-14-17-36(42)46-37(27)30/h9,11,13-19,21,23,34,39-40,43H,8,10,12,20,22H2,1-7H3/b18-15+,26-11+/t34-/m0/s1
InChIKeyJRYGHKWUMMUDLF-PLEWPLBISA-N
MW630.78 g/mol
LogP7.72
Rot. Bonds14

About [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate

[(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate (PubChem CID 164628722) has the molecular formula C38H46O8 and a molecular weight of 630.78 g/mol. Its IUPAC name is [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate
PubChem CID164628722
Molecular FormulaC38H46O8
Molecular Weight630.78 g/mol
Exact Mass630.32
IUPAC Name[(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate
SMILESCC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)O[C@@H](Cc2c(OCC=C(C)C)ccc3ccc(=O)oc23)C(C)(C)O)c(O)cc1O
InChIInChI=1S/C38H46O8/c1-24(2)9-8-10-26(5)11-12-28-21-29(32(40)23-31(28)39)15-18-35(41)45-34(38(6,7)43)22-30-33(44-20-19-25(3)4)16-13-27-14-17-36(42)46-37(27)30/h9,11,13-19,21,23,34,39-40,43H,8,10,12,20,22H2,1-7H3/b18-15+,26-11+/t34-/m0/s1
InChIKeyJRYGHKWUMMUDLF-PLEWPLBISA-N
XLogP7.72
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
CID 163027378
8-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
CID 12772889
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
7-hydroxy-8-iodo-5-(3-methylbut-2-enoxy)chromen-2-one
CID 71414150
(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 101433518
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
CID 122362393
7-[(2E,5R)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one
CID 162883491
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525
1-[5-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 91431621
1-[4-(3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 74819221
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 42607582
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate?
The IUPAC name of [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate (CID 164628722) is [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate?
The canonical SMILES for [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate is CC(C)=CCC/C(C)=C/Cc1cc(/C=C/C(=O)O[C@@H](Cc2c(OCC=C(C)C)ccc3ccc(=O)oc23)C(C)(C)O)c(O)cc1O.
What is the InChIKey of [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate?
The InChIKey is JRYGHKWUMMUDLF-PLEWPLBISA-N. The full InChI is InChI=1S/C38H46O8/c1-24(2)9-8-10-26(5)11-12-28-21-29(32(40)23-31(28)39)15-18-35(41)45-34(38(6,7)43)22-30-33(44-20-19-25(3)4)16-13-27-14-17-36(42)46-37(27)30/h9,11,13-19,21,23,34,39-40,43H,8,10,12,20,22H2,1-7H3/b18-15+,26-11+/t34-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate?
[(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate has a molecular weight of 630.78 g/mol, XLogP of 7.72, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-3-methyl-1-[7-(3-methylbut-2-enoxy)-2-oxochromen-8-yl]butan-2-yl] (E)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-enoate is sourced from PubChem (CID 164628722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).