(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane

C22H26O6 — CID 158158807

IUPAC(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane
SMILESCC.COc1cc([C@H]2c3cc(O)c(OC)cc3CC3C(=O)OC[C@@H]32)ccc1O
InChIInChI=1S/C20H20O6.C2H6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23;1-2/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3;1-2H3/t13?,14-,19-;/m0./s1
InChIKeyFWAANFXTHVKCDV-MHCNQDMUSA-N
MW386.44 g/mol
LogP3.62
Rot. Bonds3

About (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane

(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane (PubChem CID 158158807) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane.

Molecular Properties

Compound Name(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane
PubChem CID158158807
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane
SMILESCC.COc1cc([C@H]2c3cc(O)c(OC)cc3CC3C(=O)OC[C@@H]32)ccc1O
InChIInChI=1S/C20H20O6.C2H6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23;1-2/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3;1-2H3/t13?,14-,19-;/m0./s1
InChIKeyFWAANFXTHVKCDV-MHCNQDMUSA-N
XLogP3.62
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane with MolForge

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Related Compounds

(3aR,4R,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 10065067
(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521043
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
CID 145288160
(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
(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
CID 162900839
(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 129175910
(3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25061482
(2R,3R,4R,5R,6S)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162883936
(2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53483794
(2R,3R,4S,5R)-2-[[(1R,2S,3S)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129181999

Frequently Asked Questions

What is the IUPAC name of (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane?
The IUPAC name of (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane (CID 158158807) is (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane.
What is the SMILES notation for (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane?
The canonical SMILES for (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane is CC.COc1cc([C@H]2c3cc(O)c(OC)cc3CC3C(=O)OC[C@@H]32)ccc1O.
What is the InChIKey of (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane?
The InChIKey is FWAANFXTHVKCDV-MHCNQDMUSA-N. The full InChI is InChI=1S/C20H20O6.C2H6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23;1-2/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3;1-2H3/t13?,14-,19-;/m0./s1.
What are the key properties of (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane?
(9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane has a molecular weight of 386.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one;ethane is sourced from PubChem (CID 158158807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).