7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

C30H44O6 — CID 102479495

IUPAC7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)=CCC/C(C)=C/CC1(C/C=C(/C)CO)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C(C)(C)O)C2
InChIInChI=1S/C30H44O6/c1-18(2)10-9-11-20(5)12-14-30(15-13-21(6)17-31)27(34)24(25(32)19(3)4)26(33)22-16-23(29(7,8)35)36-28(22)30/h10,12-13,19,23,31,33,35H,9,11,14-17H2,1-8H3/b20-12+,21-13-
InChIKeyWHUOAGOPMOLZCA-STLXZYOISA-N
MW500.68 g/mol
LogP5.82
Rot. Bonds11

About 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one (PubChem CID 102479495) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one.

Molecular Properties

Compound Name7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
PubChem CID102479495
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)=CCC/C(C)=C/CC1(C/C=C(/C)CO)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C(C)(C)O)C2
InChIInChI=1S/C30H44O6/c1-18(2)10-9-11-20(5)12-14-30(15-13-21(6)17-31)27(34)24(25(32)19(3)4)26(33)22-16-23(29(7,8)35)36-28(22)30/h10,12-13,19,23,31,33,35H,9,11,14-17H2,1-8H3/b20-12+,21-13-
InChIKeyWHUOAGOPMOLZCA-STLXZYOISA-N
XLogP5.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one with MolForge

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Related Compounds

4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CID 101458574
(1R,4S,8R,10R)-8-benzoyl-1-(3,7-dimethylocta-2,6-dienyl)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-10-(3-methylbut-2-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 162805218
(1S,4R,8R,10S,11R)-4-(2-hydroxypropan-2-yl)-8,11-dimethyl-1-[(2S)-2-methylbutanoyl]-10-(3-methylbut-2-enyl)-11-(4-methylpent-3-enyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
CID 122179191
(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 163142077
(2R,8S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,7-dione
CID 162890487
1-[1-(3,7-dimethylocta-2,6-dienyl)cyclopropyl]ethanone
CID 68613852
1-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanone
CID 59350120
4-hydroxy-5-(2-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione
CID 101082501
6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 135068880
8-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,7-dione
CID 78200714
acetic acid;3,5-dihydroxy-4-[[(1R,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 72943796
11-benzoyl-13-(3,7-dimethylocta-2,6-dienyl)-3-(2-hydroxypropan-2-yl)-6,6,10,10-tetramethyl-4,5-dioxatetracyclo[9.3.1.19,13.01,7]hexadecane-12,14,15-trione
CID 75104364

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one (CID 102479495) is 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one.
What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one is CC(C)=CCC/C(C)=C/CC1(C/C=C(/C)CO)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C(C)(C)O)C2.
What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The InChIKey is WHUOAGOPMOLZCA-STLXZYOISA-N. The full InChI is InChI=1S/C30H44O6/c1-18(2)10-9-11-20(5)12-14-30(15-13-21(6)17-31)27(34)24(25(32)19(3)4)26(33)22-16-23(29(7,8)35)36-28(22)30/h10,12-13,19,23,31,33,35H,9,11,14-17H2,1-8H3/b20-12+,21-13-.
What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one has a molecular weight of 500.68 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one is sourced from PubChem (CID 102479495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).