10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

C22H28O7 — CID 134864427

IUPAC10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCC1(O)CC2=C(CC(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C22H28O7/c1-3-5-7-9-22(27)12-16-14(18(23)28-20(16)25)10-13(8-6-4-2)11-15-17(22)21(26)29-19(15)24/h13,27H,3-12H2,1-2H3
InChIKeyACXNPIQQRFKVBN-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.05
Rot. Bonds7

About 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (PubChem CID 134864427) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.

Molecular Properties

Compound Name10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
PubChem CID134864427
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCCC1(O)CC2=C(CC(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O
InChIInChI=1S/C22H28O7/c1-3-5-7-9-22(27)12-16-14(18(23)28-20(16)25)10-13(8-6-4-2)11-15-17(22)21(26)29-19(15)24/h13,27H,3-12H2,1-2H3
InChIKeyACXNPIQQRFKVBN-UHFFFAOYSA-N
XLogP3.05
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The IUPAC name of 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (CID 134864427) is 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone.
What is the SMILES notation for 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The canonical SMILES for 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is CCCCCC1(O)CC2=C(CC(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=O.
What is the InChIKey of 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The InChIKey is ACXNPIQQRFKVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-3-5-7-9-22(27)12-16-14(18(23)28-20(16)25)10-13(8-6-4-2)11-15-17(22)21(26)29-19(15)24/h13,27H,3-12H2,1-2H3.
What are the key properties of 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone has a molecular weight of 404.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-2-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is sourced from PubChem (CID 134864427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).