(2R,11R)-11-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

C22H28O8 — CID 156582340

IUPAC(2R,11R)-11-butyl-9,10-dihydroxy-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(O)C(O)[C@H](CCCC)C2=C1C(=O)OC2=O
InChIInChI=1S/C22H28O8/c1-3-5-7-8-11-10-13-16(22(28)29-19(13)25)18(24)17(23)12(9-6-4-2)15-14(11)20(26)30-21(15)27/h11-12,17-18,23-24H,3-10H2,1-2H3/t11-,12-,17?,18?/m1/s1
InChIKeyVRKQCCPMCHSMDB-SKLAPFLYSA-N
MW420.46 g/mol
LogP1.87
Rot. Bonds7

About (2R,11R)-11-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone

(2R,11R)-11-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (PubChem CID 156582340) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is (2R,11R)-11-butyl-9,10-dihydroxy-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,11R)-11-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
PubChem CID156582340
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name(2R,11R)-11-butyl-9,10-dihydroxy-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(O)C(O)[C@H](CCCC)C2=C1C(=O)OC2=O
InChIInChI=1S/C22H28O8/c1-3-5-7-8-11-10-13-16(22(28)29-19(13)25)18(24)17(23)12(9-6-4-2)15-14(11)20(26)30-21(15)27/h11-12,17-18,23-24H,3-10H2,1-2H3/t11-,12-,17?,18?/m1/s1
InChIKeyVRKQCCPMCHSMDB-SKLAPFLYSA-N
XLogP1.87
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,11R)-11-butyl-9,10-dihydroxy-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,11R)-11-butyl-9,10-dihydroxy-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,11R)-11-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone (CID 156582340) is (2R,11R)-11-butyl-9,10-dihydroxy-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,11R)-11-butyl-9,10-dihydroxy-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,11R)-11-butyl-9,10-dihydroxy-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(O)C(O)[C@H](CCCC)C2=C1C(=O)OC2=O.
What is the InChIKey of (2R,11R)-11-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
The InChIKey is VRKQCCPMCHSMDB-SKLAPFLYSA-N. The full InChI is InChI=1S/C22H28O8/c1-3-5-7-8-11-10-13-16(22(28)29-19(13)25)18(24)17(23)12(9-6-4-2)15-14(11)20(26)30-21(15)27/h11-12,17-18,23-24H,3-10H2,1-2H3/t11-,12-,17?,18?/m1/s1.
What are the key properties of (2R,11R)-11-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone?
(2R,11R)-11-butyl-9,10-dihydroxy-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 420.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R)-11-butyl-9,10-dihydroxy-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 156582340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).