(2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one

C31H40O6 — CID 162888733

IUPAC(2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCOc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3O[C@H](C(C)(C)O)C[C@]3(CC=C(C)C)C2=O)cc1
InChIInChI=1S/C31H40O6/c1-19(2)8-14-23-27(33)26(24(32)15-11-21-9-12-22(36-7)13-10-21)28(34)31(17-16-20(3)4)18-25(30(5,6)35)37-29(23)31/h8-10,12-13,16,25,33,35H,11,14-15,17-18H2,1-7H3/t25-,31+/m0/s1
InChIKeyINTQUHRVFBKVIG-VVFBEHOQSA-N
MW508.66 g/mol
LogP6.10
Rot. Bonds10

About (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one

(2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one (PubChem CID 162888733) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
PubChem CID162888733
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name(2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one
SMILESCOc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3O[C@H](C(C)(C)O)C[C@]3(CC=C(C)C)C2=O)cc1
InChIInChI=1S/C31H40O6/c1-19(2)8-14-23-27(33)26(24(32)15-11-21-9-12-22(36-7)13-10-21)28(34)31(17-16-20(3)4)18-25(30(5,6)35)37-29(23)31/h8-10,12-13,16,25,33,35H,11,14-15,17-18H2,1-7H3/t25-,31+/m0/s1
InChIKeyINTQUHRVFBKVIG-VVFBEHOQSA-N
XLogP6.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methoxyphenyl)propan-1-one
CID 162883991
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,3R,8S,10S)-8-benzoyl-10-(3-hydroxy-3-methylbut-1-enyl)-3-(2-hydroxypropan-2-yl)-9,9-dimethyl-6-(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 163035213
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
CID 14430409
5-[3-(4-methoxyphenyl)propanoyl]furan-2-carboxylic acid
CID 106946853
1-(4-methoxyphenyl)-4,4-dimethylhexan-3-one
CID 114974365
(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
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
CID 118655300
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
3-(4-methoxyphenyl)-1-(3-methylfuran-2-yl)propan-1-one
CID 104799534

Frequently Asked Questions

What is the IUPAC name of (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The IUPAC name of (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one (CID 162888733) is (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one.
What is the SMILES notation for (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The canonical SMILES for (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one is COc1ccc(CCC(=O)C2=C(O)C(CC=C(C)C)=C3O[C@H](C(C)(C)O)C[C@]3(CC=C(C)C)C2=O)cc1.
What is the InChIKey of (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
The InChIKey is INTQUHRVFBKVIG-VVFBEHOQSA-N. The full InChI is InChI=1S/C31H40O6/c1-19(2)8-14-23-27(33)26(24(32)15-11-21-9-12-22(36-7)13-10-21)28(34)31(17-16-20(3)4)18-25(30(5,6)35)37-29(23)31/h8-10,12-13,16,25,33,35H,11,14-15,17-18H2,1-7H3/t25-,31+/m0/s1.
What are the key properties of (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one?
(2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one has a molecular weight of 508.66 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-[3-(4-methoxyphenyl)propanoyl]-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 162888733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).