[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

C27H26O7 — CID 163087190

IUPAC[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
SMILESCOc1cc(C2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)C2COC(C)=O)ccc1O
InChIInChI=1S/C27H26O7/c1-14(28)33-13-21-20-8-7-18-19(6-4-15-10-17(29)12-24(32-3)25(15)18)27(20)34-26(21)16-5-9-22(30)23(11-16)31-2/h5,7-12,21,26,29-30H,4,6,13H2,1-3H3
InChIKeySFPDWGMACFHDCC-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.66
Rot. Bonds5

About [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (PubChem CID 163087190) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.

Molecular Properties

Compound Name[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
PubChem CID163087190
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
SMILESCOc1cc(C2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)C2COC(C)=O)ccc1O
InChIInChI=1S/C27H26O7/c1-14(28)33-13-21-20-8-7-18-19(6-4-15-10-17(29)12-24(32-3)25(15)18)27(20)34-26(21)16-5-9-22(30)23(11-16)31-2/h5,7-12,21,26,29-30H,4,6,13H2,1-3H3
InChIKeySFPDWGMACFHDCC-UHFFFAOYSA-N
XLogP4.66
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
CID 162926117
[2-[2-(ethylaminomethyl)-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-(hydroxymethoxy)-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
CID 163068636
CID 162831602
CID 162831602
[(1S,2S)-2-[2-[[[(R)-cyclohexyl-[3-(hydroxymethyl)phenyl]methyl]amino]methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
CID 162836997
[3'-[1-(6-amino-3-pyridinyl)-3-phenylpropyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163070127
[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
CID 10644549
[3'-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-2-[3-[2-(cyclohexylamino)ethoxy]-4-hydroxyphenyl]-7-hydroxy-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163121838
[(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
CID 163169676
[12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate
CID 162956153
[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 637139
3-[(2R,3S)-3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl benzoate
CID 162948003
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol
CID 162926206

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The IUPAC name of [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (CID 163087190) is [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.
What is the SMILES notation for [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The canonical SMILES for [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is COc1cc(C2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)C2COC(C)=O)ccc1O.
What is the InChIKey of [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The InChIKey is SFPDWGMACFHDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7/c1-14(28)33-13-21-20-8-7-18-19(6-4-15-10-17(29)12-24(32-3)25(15)18)27(20)34-26(21)16-5-9-22(30)23(11-16)31-2/h5,7-12,21,26,29-30H,4,6,13H2,1-3H3.
What are the key properties of [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate has a molecular weight of 462.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is sourced from PubChem (CID 163087190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).