ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C24H32O5 — CID 144683145

IUPACethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC=CC1=C(/C=C\C)CC2COC(=O)C2C1c1cc(OC)c(OC)c(OC)c1.CC
InChIInChI=1S/C22H26O5.C2H6/c1-6-8-13-9-15-12-27-22(23)20(15)19(16(13)7-2)14-10-17(24-3)21(26-5)18(11-14)25-4;1-2/h6-8,10-11,15,19-20H,2,9,12H2,1,3-5H3;1-2H3/b8-6-;
InChIKeyNOFFTAFBRKKGQI-PHZXCRFESA-N
MW400.52 g/mol
LogP5.07
Rot. Bonds6

About ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 144683145) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Nameethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID144683145
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nameethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC=CC1=C(/C=C\C)CC2COC(=O)C2C1c1cc(OC)c(OC)c(OC)c1.CC
InChIInChI=1S/C22H26O5.C2H6/c1-6-8-13-9-15-12-27-22(23)20(15)19(16(13)7-2)14-10-17(24-3)21(26-5)18(11-14)25-4;1-2/h6-8,10-11,15,19-20H,2,9,12H2,1,3-5H3;1-2H3/b8-6-;
InChIKeyNOFFTAFBRKKGQI-PHZXCRFESA-N
XLogP5.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909
6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 10833898
4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3581045
(5aS,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6713270
(5aS,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11864334
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250
(5aR,8aS,9S)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione
CID 11384371
(5aR,8aR,9R)-5-prop-2-enoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10813588
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 144683145) is ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C=CC1=C(/C=C\C)CC2COC(=O)C2C1c1cc(OC)c(OC)c(OC)c1.CC.
What is the InChIKey of ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is NOFFTAFBRKKGQI-PHZXCRFESA-N. The full InChI is InChI=1S/C22H26O5.C2H6/c1-6-8-13-9-15-12-27-22(23)20(15)19(16(13)7-2)14-10-17(24-3)21(26-5)18(11-14)25-4;1-2/h6-8,10-11,15,19-20H,2,9,12H2,1,3-5H3;1-2H3/b8-6-;.
What are the key properties of ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 400.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 144683145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).