[(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate

C31H36O4 — CID 88988174

IUPAC[(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate
SMILESCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CC[C@]34O[C@]35C[C@@H](O)CC[C@@H]5CC4C12
InChIInChI=1S/C31H36O4/c1-2-6-20-15-21-16-24(34-29(33)19-7-4-3-5-8-19)11-12-25(21)26-13-14-30-27(28(20)26)17-22-9-10-23(32)18-31(22,30)35-30/h3-5,7-8,11-12,16,20,22-23,26-28,32H,2,6,9-10,13-15,17-18H2,1H3/t20?,22-,23+,26?,27?,28?,30-,31+/m1/s1
InChIKeyDIWXMJCJSRVLEC-JWVWBENGSA-N
MW472.63 g/mol
LogP6.06
Rot. Bonds4

About [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate

[(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate (PubChem CID 88988174) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate
PubChem CID88988174
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name[(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate
SMILESCCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CC[C@]34O[C@]35C[C@@H](O)CC[C@@H]5CC4C12
InChIInChI=1S/C31H36O4/c1-2-6-20-15-21-16-24(34-29(33)19-7-4-3-5-8-19)11-12-25(21)26-13-14-30-27(28(20)26)17-22-9-10-23(32)18-31(22,30)35-30/h3-5,7-8,11-12,16,20,22-23,26-28,32H,2,6,9-10,13-15,17-18H2,1H3/t20?,22-,23+,26?,27?,28?,30-,31+/m1/s1
InChIKeyDIWXMJCJSRVLEC-JWVWBENGSA-N
XLogP6.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate?
The IUPAC name of [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate (CID 88988174) is [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate.
What is the SMILES notation for [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate?
The canonical SMILES for [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate is CCCC1Cc2cc(OC(=O)c3ccccc3)ccc2C2CC[C@]34O[C@]35C[C@@H](O)CC[C@@H]5CC4C12.
What is the InChIKey of [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate?
The InChIKey is DIWXMJCJSRVLEC-JWVWBENGSA-N. The full InChI is InChI=1S/C31H36O4/c1-2-6-20-15-21-16-24(34-29(33)19-7-4-3-5-8-19)11-12-25(21)26-13-14-30-27(28(20)26)17-22-9-10-23(32)18-31(22,30)35-30/h3-5,7-8,11-12,16,20,22-23,26-28,32H,2,6,9-10,13-15,17-18H2,1H3/t20?,22-,23+,26?,27?,28?,30-,31+/m1/s1.
What are the key properties of [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate?
[(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate has a molecular weight of 472.63 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12R,16R,19S,21S)-19-hydroxy-12-propyl-22-oxahexacyclo[12.8.0.01,21.04,13.05,10.016,21]docosa-5(10),6,8-trien-8-yl] benzoate is sourced from PubChem (CID 88988174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).