(2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

C22H28O7 — CID 169491850

IUPAC(2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCC[C@@H]1CC2=C(C(=O)OC2=O)[C@H](O)[C@H](CCCC)CC2=C1C(=O)OC2=O
InChIInChI=1S/C22H28O7/c1-3-5-7-9-12-10-15-17(22(27)29-20(15)25)18(23)13(8-6-4-2)11-14-16(12)21(26)28-19(14)24/h12-13,18,23H,3-11H2,1-2H3/t12-,13-,18-/m1/s1
InChIKeyHKYNBSGRGJTECC-SNUQEOBHSA-N
MW404.46 g/mol
LogP2.90
Rot. Bonds7

About (2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

(2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (PubChem CID 169491850) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2R,9R,10R)-10-butyl-9-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 Name(2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
PubChem CID169491850
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
SMILESCCCCC[C@@H]1CC2=C(C(=O)OC2=O)[C@H](O)[C@H](CCCC)CC2=C1C(=O)OC2=O
InChIInChI=1S/C22H28O7/c1-3-5-7-9-12-10-15-17(22(27)29-20(15)25)18(23)13(8-6-4-2)11-14-16(12)21(26)28-19(14)24/h12-13,18,23H,3-11H2,1-2H3/t12-,13-,18-/m1/s1
InChIKeyHKYNBSGRGJTECC-SNUQEOBHSA-N
XLogP2.90
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 ≤ 52.90
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 (2R,9R,10R)-10-butyl-9-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 (2R,9R,10R)-10-butyl-9-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 (2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (CID 169491850) is (2R,9R,10R)-10-butyl-9-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 (2R,9R,10R)-10-butyl-9-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 (2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone is CCCCC[C@@H]1CC2=C(C(=O)OC2=O)[C@H](O)[C@H](CCCC)CC2=C1C(=O)OC2=O.
What is the InChIKey of (2R,9R,10R)-10-butyl-9-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 HKYNBSGRGJTECC-SNUQEOBHSA-N. The full InChI is InChI=1S/C22H28O7/c1-3-5-7-9-12-10-15-17(22(27)29-20(15)25)18(23)13(8-6-4-2)11-14-16(12)21(26)28-19(14)24/h12-13,18,23H,3-11H2,1-2H3/t12-,13-,18-/m1/s1.
What are the key properties of (2R,9R,10R)-10-butyl-9-hydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
(2R,9R,10R)-10-butyl-9-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 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9R,10R)-10-butyl-9-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 169491850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).