(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol

C30H24O11 — CID 101483195

IUPAC(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol
SMILESOc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3ccc4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4
InChIInChI=1S/C30H24O11/c31-15-10-20(36)24-23(11-15)41-30(14-3-5-17(33)19(35)9-14)29(38)26(24)25-22(40-30)6-2-13-8-21(37)27(39-28(13)25)12-1-4-16(32)18(34)7-12/h1-7,9-11,21,26-27,29,31-38H,8H2/t21-,26-,27-,29-,30-/m1/s1
InChIKeyPJJFAEWCNYJKJH-UUGFCSSHSA-N
MW560.51 g/mol
LogP3.09
Rot. Bonds2

About (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol

(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol (PubChem CID 101483195) has the molecular formula C30H24O11 and a molecular weight of 560.51 g/mol. Its IUPAC name is (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol.

Molecular Properties

Compound Name(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol
PubChem CID101483195
Molecular FormulaC30H24O11
Molecular Weight560.51 g/mol
Exact Mass560.13
IUPAC Name(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol
SMILESOc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3ccc4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4
InChIInChI=1S/C30H24O11/c31-15-10-20(36)24-23(11-15)41-30(14-3-5-17(33)19(35)9-14)29(38)26(24)25-22(40-30)6-2-13-8-21(37)27(39-28(13)25)12-1-4-16(32)18(34)7-12/h1-7,9-11,21,26-27,29,31-38H,8H2/t21-,26-,27-,29-,30-/m1/s1
InChIKeyPJJFAEWCNYJKJH-UUGFCSSHSA-N
XLogP3.09
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 53.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol with MolForge

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Related Compounds

(1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol
CID 132991360
(1R,7S,8S,13S)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
CID 165366573
(5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 10626681
13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 14586214
(1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
CID 163062346
(1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol
CID 101483204
(1R,5R,6R,7S,13S)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 163337818
(1S,5R,6R,7R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 99649069
(1R,5S,6S,7R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 163195011
(1S,5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 53349182
(7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
CID 102228987
(5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CID 101119651

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol?
The IUPAC name of (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol (CID 101483195) is (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol.
What is the SMILES notation for (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol?
The canonical SMILES for (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol is Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3ccc4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4.
What is the InChIKey of (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol?
The InChIKey is PJJFAEWCNYJKJH-UUGFCSSHSA-N. The full InChI is InChI=1S/C30H24O11/c31-15-10-20(36)24-23(11-15)41-30(14-3-5-17(33)19(35)9-14)29(38)26(24)25-22(40-30)6-2-13-8-21(37)27(39-28(13)25)12-1-4-16(32)18(34)7-12/h1-7,9-11,21,26-27,29,31-38H,8H2/t21-,26-,27-,29-,30-/m1/s1.
What are the key properties of (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol?
(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol has a molecular weight of 560.51 g/mol, XLogP of 3.09, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol is sourced from PubChem (CID 101483195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).