(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol

C28H22O6 — CID 162890010

IUPAC(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
SMILESOc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24+,27-,28+/m1/s1
InChIKeyLJHNYAXAPRDORG-CUFBHMEESA-N
MW454.48 g/mol
LogP5.08
Rot. Bonds2

About (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol

(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol (PubChem CID 162890010) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol.

Molecular Properties

Compound Name(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
PubChem CID162890010
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
SMILESOc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24+,27-,28+/m1/s1
InChIKeyLJHNYAXAPRDORG-CUFBHMEESA-N
XLogP5.08
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.48
LogP ≤ 55.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol with MolForge

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Related Compounds

(8S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
CID 135019135
8-(2,4-dihydroxyphenyl)-16-(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
CID 162851478
(1R,8S,9S,16R)-8-(2,4-dihydroxyphenyl)-16-(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol
CID 162851479
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol
CID 155549180
(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-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 71595613
(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-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 101094666
(2R,3R,10S,11R,19S)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
CID 162924102
(1S,8R,16R)-9-[(1S,8R,16R)-6,12-dihydroxy-8,16-bis(4-hydroxyphenyl)-4-methyl-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 46890013
(1R,8R,16R)-9-[(1R,8R,16R)-6,12-dihydroxy-8,16-bis(4-hydroxyphenyl)-4-methyl-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 46890014
(1S,2S,3R,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-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 154496441
(1S,4R,5R,11S,12S,19S)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13(18),14,16-hexaene-9,15,17-triol
CID 57384825
(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
CID 59502054

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol?
The IUPAC name of (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol (CID 162890010) is (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol.
What is the SMILES notation for (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol?
The canonical SMILES for (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol is Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@@H]3c4c(O)cc(O)cc4[C@H]2[C@@H]3c2ccc(O)cc2)cc1.
What is the InChIKey of (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol?
The InChIKey is LJHNYAXAPRDORG-CUFBHMEESA-N. The full InChI is InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24+,27-,28+/m1/s1.
What are the key properties of (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol?
(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol has a molecular weight of 454.48 g/mol, XLogP of 5.08, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene-4,6,12,14-tetrol is sourced from PubChem (CID 162890010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).