(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

C28H22O6 — CID 135019135

IUPAC(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
SMILESOc1ccc(C2C3c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4)C2c2cc(O)cc(O)c23)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?/m0/s1
InChIKeyLJHNYAXAPRDORG-SGBMIVIYSA-N
MW454.48 g/mol
LogP5.08
Rot. Bonds2

About (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

(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 (PubChem CID 135019135) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135019135
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name(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
SMILESOc1ccc(C2C3c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4)C2c2cc(O)cc(O)c23)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?/m0/s1
InChIKeyLJHNYAXAPRDORG-SGBMIVIYSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc(C2C3c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4)C2c2cc(O)cc(O)c23)cc1.
What is the InChIKey of (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?
The InChIKey is LJHNYAXAPRDORG-SGBMIVIYSA-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?/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 135019135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).