(1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane

C15H24O2 — CID 101065845

IUPAC(1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane
SMILESCC1(C)CCC[C@@]2(C)O[C@]23CC[C@@]2(C)O[C@H]2C13
InChIInChI=1S/C15H24O2/c1-12(2)6-5-7-14(4)15(17-14)9-8-13(3)11(16-13)10(12)15/h10-11H,5-9H2,1-4H3/t10?,11-,13+,14+,15-/m0/s1
InChIKeySHSIGPVOOLJSLS-CQDTVYEFSA-N
MW236.35 g/mol
LogP3.29
Rot. Bonds

About (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane

(1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane (PubChem CID 101065845) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane.

Molecular Properties

Compound Name(1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane
PubChem CID101065845
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane
SMILESCC1(C)CCC[C@@]2(C)O[C@]23CC[C@@]2(C)O[C@H]2C13
InChIInChI=1S/C15H24O2/c1-12(2)6-5-7-14(4)15(17-14)9-8-13(3)11(16-13)10(12)15/h10-11H,5-9H2,1-4H3/t10?,11-,13+,14+,15-/m0/s1
InChIKeySHSIGPVOOLJSLS-CQDTVYEFSA-N
XLogP3.29
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane?
The IUPAC name of (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane (CID 101065845) is (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane.
What is the SMILES notation for (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane?
The canonical SMILES for (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane is CC1(C)CCC[C@@]2(C)O[C@]23CC[C@@]2(C)O[C@H]2C13.
What is the InChIKey of (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane?
The InChIKey is SHSIGPVOOLJSLS-CQDTVYEFSA-N. The full InChI is InChI=1S/C15H24O2/c1-12(2)6-5-7-14(4)15(17-14)9-8-13(3)11(16-13)10(12)15/h10-11H,5-9H2,1-4H3/t10?,11-,13+,14+,15-/m0/s1.
What are the key properties of (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane?
(1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane has a molecular weight of 236.35 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,11R)-3,7,7,11-tetramethyl-2,10-dioxatetracyclo[6.5.0.01,3.09,11]tridecane is sourced from PubChem (CID 101065845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).