(12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C30H34O7 — CID 71754444

IUPAC(12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCC(C)Oc1ccc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)OC(C)CCCC(=O)CCC/C=C/4)cc1
InChIInChI=1S/C30H34O7/c1-18(2)35-23-14-12-20(13-15-23)24-17-26(32)37-25-16-21-9-5-4-6-10-22(31)11-7-8-19(3)36-30(34)27(21)29(33)28(24)25/h5,9,12-16,18-19,24,33H,4,6-8,10-11,17H2,1-3H3/b9-5+
InChIKeyDMZDDSCHMGLEEG-WEVVVXLNSA-N
MW506.60 g/mol
LogP6.10
Rot. Bonds3

About (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 71754444) has the molecular formula C30H34O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

Compound Name(12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
PubChem CID71754444
Molecular FormulaC30H34O7
Molecular Weight506.60 g/mol
Exact Mass506.23
IUPAC Name(12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
SMILESCC(C)Oc1ccc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)OC(C)CCCC(=O)CCC/C=C/4)cc1
InChIInChI=1S/C30H34O7/c1-18(2)35-23-14-12-20(13-15-23)24-17-26(32)37-25-16-21-9-5-4-6-10-22(31)11-7-8-19(3)36-30(34)27(21)29(33)28(24)25/h5,9,12-16,18-19,24,33H,4,6-8,10-11,17H2,1-3H3/b9-5+
InChIKeyDMZDDSCHMGLEEG-WEVVVXLNSA-N
XLogP6.10
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The IUPAC name of (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 71754444) is (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.
What is the SMILES notation for (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The canonical SMILES for (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is CC(C)Oc1ccc(C2CC(=O)Oc3cc4c(c(O)c32)C(=O)OC(C)CCCC(=O)CCC/C=C/4)cc1.
What is the InChIKey of (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
The InChIKey is DMZDDSCHMGLEEG-WEVVVXLNSA-N. The full InChI is InChI=1S/C30H34O7/c1-18(2)35-23-14-12-20(13-15-23)24-17-26(32)37-25-16-21-9-5-4-6-10-22(31)11-7-8-19(3)36-30(34)27(21)29(33)28(24)25/h5,9,12-16,18-19,24,33H,4,6-8,10-11,17H2,1-3H3/b9-5+.
What are the key properties of (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?
(12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione has a molecular weight of 506.60 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-22-hydroxy-4-methyl-20-(4-propan-2-yloxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is sourced from PubChem (CID 71754444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).