1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

C38H22O8 — CID 22297174

IUPAC1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
SMILESO=C1c2c(-c3ccc(O)cc3)ccc3ccc4c(c23)C2C3c5c(ccc6ccc(-c7ccc(O)cc7)c(c56)C(=O)C3(O)O4)OC12O
InChIInChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H
InChIKeyMQHLUOTXEDJGPU-UHFFFAOYSA-N
MW606.59 g/mol
LogP6.16
Rot. Bonds2

About 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione (PubChem CID 22297174) has the molecular formula C38H22O8 and a molecular weight of 606.59 g/mol. Its IUPAC name is 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione.

Molecular Properties

Compound Name1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
PubChem CID22297174
Molecular FormulaC38H22O8
Molecular Weight606.59 g/mol
Exact Mass606.13
IUPAC Name1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
SMILESO=C1c2c(-c3ccc(O)cc3)ccc3ccc4c(c23)C2C3c5c(ccc6ccc(-c7ccc(O)cc7)c(c56)C(=O)C3(O)O4)OC12O
InChIInChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H
InChIKeyMQHLUOTXEDJGPU-UHFFFAOYSA-N
XLogP6.16
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione?
The IUPAC name of 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione (CID 22297174) is 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione.
What is the SMILES notation for 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione?
The canonical SMILES for 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione is O=C1c2c(-c3ccc(O)cc3)ccc3ccc4c(c23)C2C3c5c(ccc6ccc(-c7ccc(O)cc7)c(c56)C(=O)C3(O)O4)OC12O.
What is the InChIKey of 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione?
The InChIKey is MQHLUOTXEDJGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H.
What are the key properties of 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione?
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione has a molecular weight of 606.59 g/mol, XLogP of 6.16, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione is sourced from PubChem (CID 22297174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).