(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione

C17H24O5 — CID 98173220

IUPAC(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
SMILESCC1(C)OC(=O)CC[C@]2(C)[C@H]3CCC(=O)O[C@@]3(C)C[C@H]3O[C@]312
InChIInChI=1S/C17H24O5/c1-14(2)17-11(20-17)9-16(4)10(5-6-12(18)22-16)15(17,3)8-7-13(19)21-14/h10-11H,5-9H2,1-4H3/t10-,11-,15-,16+,17-/m1/s1
InChIKeyHTSGPHPZSYMWBH-LQIFXSKXSA-N
MW308.37 g/mol
LogP2.36
Rot. Bonds

About (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione

(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione (PubChem CID 98173220) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione.

Molecular Properties

Compound Name(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
PubChem CID98173220
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione
SMILESCC1(C)OC(=O)CC[C@]2(C)[C@H]3CCC(=O)O[C@@]3(C)C[C@H]3O[C@]312
InChIInChI=1S/C17H24O5/c1-14(2)17-11(20-17)9-16(4)10(5-6-12(18)22-16)15(17,3)8-7-13(19)21-14/h10-11H,5-9H2,1-4H3/t10-,11-,15-,16+,17-/m1/s1
InChIKeyHTSGPHPZSYMWBH-LQIFXSKXSA-N
XLogP2.36
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione?
The IUPAC name of (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione (CID 98173220) is (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione.
What is the SMILES notation for (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione?
The canonical SMILES for (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione is CC1(C)OC(=O)CC[C@]2(C)[C@H]3CCC(=O)O[C@@]3(C)C[C@H]3O[C@]312.
What is the InChIKey of (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione?
The InChIKey is HTSGPHPZSYMWBH-LQIFXSKXSA-N. The full InChI is InChI=1S/C17H24O5/c1-14(2)17-11(20-17)9-16(4)10(5-6-12(18)22-16)15(17,3)8-7-13(19)21-14/h10-11H,5-9H2,1-4H3/t10-,11-,15-,16+,17-/m1/s1.
What are the key properties of (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione?
(1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione has a molecular weight of 308.37 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,10R,11R)-5,11,16,16-tetramethyl-2,6,15-trioxatetracyclo[9.5.0.01,3.05,10]hexadecane-7,14-dione is sourced from PubChem (CID 98173220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).