(1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one

C15H20O6 — CID 134831185

IUPAC(1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one
SMILESCC1(C)OCC([C@H]2OC(=O)[C@]34OCC[C@H]3[C@H]3CCO[C@]234)O1
InChIInChI=1S/C15H20O6/c1-13(2)19-7-10(21-13)11-14-8(3-5-17-14)9-4-6-18-15(9,14)12(16)20-11/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11-,14+,15-/m1/s1
InChIKeyRWKFUSJFOJGTBP-PXTRTKLNSA-N
MW296.32 g/mol
LogP0.63
Rot. Bonds1

About (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one

(1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one (PubChem CID 134831185) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one.

Molecular Properties

Compound Name(1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one
PubChem CID134831185
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one
SMILESCC1(C)OCC([C@H]2OC(=O)[C@]34OCC[C@H]3[C@H]3CCO[C@]234)O1
InChIInChI=1S/C15H20O6/c1-13(2)19-7-10(21-13)11-14-8(3-5-17-14)9-4-6-18-15(9,14)12(16)20-11/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11-,14+,15-/m1/s1
InChIKeyRWKFUSJFOJGTBP-PXTRTKLNSA-N
XLogP0.63
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one?
The IUPAC name of (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one (CID 134831185) is (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one.
What is the SMILES notation for (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one?
The canonical SMILES for (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one is CC1(C)OCC([C@H]2OC(=O)[C@]34OCC[C@H]3[C@H]3CCO[C@]234)O1.
What is the InChIKey of (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one?
The InChIKey is RWKFUSJFOJGTBP-PXTRTKLNSA-N. The full InChI is InChI=1S/C15H20O6/c1-13(2)19-7-10(21-13)11-14-8(3-5-17-14)9-4-6-18-15(9,14)12(16)20-11/h8-11H,3-7H2,1-2H3/t8-,9+,10?,11-,14+,15-/m1/s1.
What are the key properties of (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one?
(1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one has a molecular weight of 296.32 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,9R,10S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6,13-trioxatetracyclo[8.3.0.01,5.05,9]tridecan-2-one is sourced from PubChem (CID 134831185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).