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

C11H16O4 — CID 101012278

IUPAC(4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCC1(O)OC2(C)OC3C4CC(C1C42)[C@@H]3O
InChIInChI=1S/C11H16O4/c1-10(13)6-4-3-5-7(6)11(2,15-10)14-9(5)8(4)12/h4-9,12-13H,3H2,1-2H3/t4?,5?,6?,7?,8-,9?,10?,11?/m0/s1
InChIKeyKXKNCLUBTPIALH-MUSUZDCRSA-N
MW212.24 g/mol
LogP0.08
Rot. Bonds

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

(4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (PubChem CID 101012278) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.

Molecular Properties

Compound Name(4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
PubChem CID101012278
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol
SMILESCC1(O)OC2(C)OC3C4CC(C1C42)[C@@H]3O
InChIInChI=1S/C11H16O4/c1-10(13)6-4-3-5-7(6)11(2,15-10)14-9(5)8(4)12/h4-9,12-13H,3H2,1-2H3/t4?,5?,6?,7?,8-,9?,10?,11?/m0/s1
InChIKeyKXKNCLUBTPIALH-MUSUZDCRSA-N
XLogP0.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The IUPAC name of (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol (CID 101012278) is (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol.
What is the SMILES notation for (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The canonical SMILES for (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is CC1(O)OC2(C)OC3C4CC(C1C42)[C@@H]3O.
What is the InChIKey of (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
The InChIKey is KXKNCLUBTPIALH-MUSUZDCRSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(13)6-4-3-5-7(6)11(2,15-10)14-9(5)8(4)12/h4-9,12-13H,3H2,1-2H3/t4?,5?,6?,7?,8-,9?,10?,11?/m0/s1.
What are the key properties of (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol?
(4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol has a molecular weight of 212.24 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-4,6-dimethyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecane-4,9-diol is sourced from PubChem (CID 101012278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).