(4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol

C13H20O4 — CID 101012281

IUPAC(4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCCCCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C13H20O4/c1-2-3-4-13-9-7-5-6(8(9)12(15)17-13)10(14)11(7)16-13/h6-12,14-15H,2-5H2,1H3/t6?,7?,8?,9?,10-,11?,12?,13?/m0/s1
InChIKeyVTUNLWDQXLPEMT-NGDZKIFRSA-N
MW240.30 g/mol
LogP0.86
Rot. Bonds3

About (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol

(4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (PubChem CID 101012281) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.

Molecular Properties

Compound Name(4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
PubChem CID101012281
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCCCCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C13H20O4/c1-2-3-4-13-9-7-5-6(8(9)12(15)17-13)10(14)11(7)16-13/h6-12,14-15H,2-5H2,1H3/t6?,7?,8?,9?,10-,11?,12?,13?/m0/s1
InChIKeyVTUNLWDQXLPEMT-NGDZKIFRSA-N
XLogP0.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The IUPAC name of (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (CID 101012281) is (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.
What is the SMILES notation for (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The canonical SMILES for (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is CCCCC12OC(O)C3C4CC(C(O1)[C@H]4O)C32.
What is the InChIKey of (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The InChIKey is VTUNLWDQXLPEMT-NGDZKIFRSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-3-4-13-9-7-5-6(8(9)12(15)17-13)10(14)11(7)16-13/h6-12,14-15H,2-5H2,1H3/t6?,7?,8?,9?,10-,11?,12?,13?/m0/s1.
What are the key properties of (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
(4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol has a molecular weight of 240.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-6-butyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is sourced from PubChem (CID 101012281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).