8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol

C34H32O12 — CID 75244345

IUPAC8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol
SMILESOCC1OC(Oc2cc3c4c(c2)C(O)C(c2ccc(O)cc2)c2c(O)cc(O)cc2C4C(c2ccc(O)cc2)O3)C(O)C(O)C1O
InChIInChI=1S/C34H32O12/c35-13-24-30(41)31(42)32(43)34(46-24)44-19-11-21-27-23(12-19)45-33(15-3-7-17(37)8-4-15)28(27)20-9-18(38)10-22(39)26(20)25(29(21)40)14-1-5-16(36)6-2-14/h1-12,24-25,28-43H,13H2
InChIKeyMHDSPKJUILUWGB-UHFFFAOYSA-N
MW632.62 g/mol
LogP2.13
Rot. Bonds5

About 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol

8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol (PubChem CID 75244345) has the molecular formula C34H32O12 and a molecular weight of 632.62 g/mol. Its IUPAC name is 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol.

Molecular Properties

Compound Name8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol
PubChem CID75244345
Molecular FormulaC34H32O12
Molecular Weight632.62 g/mol
Exact Mass632.19
IUPAC Name8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol
SMILESOCC1OC(Oc2cc3c4c(c2)C(O)C(c2ccc(O)cc2)c2c(O)cc(O)cc2C4C(c2ccc(O)cc2)O3)C(O)C(O)C1O
InChIInChI=1S/C34H32O12/c35-13-24-30(41)31(42)32(43)34(46-24)44-19-11-21-27-23(12-19)45-33(15-3-7-17(37)8-4-15)28(27)20-9-18(38)10-22(39)26(20)25(29(21)40)14-1-5-16(36)6-2-14/h1-12,24-25,28-43H,13H2
InChIKeyMHDSPKJUILUWGB-UHFFFAOYSA-N
XLogP2.13
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 52.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol with MolForge

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Related Compounds

8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 163005457
(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
CID 162981836
2-[3-hydroxy-5-[2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131752778
(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
CID 162871942
(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
CID 10819331
(2S,3R,4S,5S,6R)-2-[4-[4-[4,6-dihydroxy-3-(4-hydroxyphenyl)-1-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102354045
(2S,3R,4S,5S,6R)-2-[4-[(S)-[(1R,3S)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-hydroxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101372187
3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
CID 162853534
2-[3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131751958
5-hydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 14633229
16-[3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol
CID 72819112
2-[3-[2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75148873

Frequently Asked Questions

What is the IUPAC name of 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol?
The IUPAC name of 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol (CID 75244345) is 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol.
What is the SMILES notation for 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol?
The canonical SMILES for 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol is OCC1OC(Oc2cc3c4c(c2)C(O)C(c2ccc(O)cc2)c2c(O)cc(O)cc2C4C(c2ccc(O)cc2)O3)C(O)C(O)C1O.
What is the InChIKey of 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol?
The InChIKey is MHDSPKJUILUWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O12/c35-13-24-30(41)31(42)32(43)34(46-24)44-19-11-21-27-23(12-19)45-33(15-3-7-17(37)8-4-15)28(27)20-9-18(38)10-22(39)26(20)25(29(21)40)14-1-5-16(36)6-2-14/h1-12,24-25,28-43H,13H2.
What are the key properties of 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol?
8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol has a molecular weight of 632.62 g/mol, XLogP of 2.13, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9-triol is sourced from PubChem (CID 75244345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).