(1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one

C13H18O4 — CID 135044275

IUPAC(1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one
SMILESCCOC1C[C@@]23[C@H]4O[C@]2(C)CC[C@@]3(CC4=O)O1
InChIInChI=1S/C13H18O4/c1-3-15-9-7-13-10-8(14)6-12(13,16-9)5-4-11(13,2)17-10/h9-10H,3-7H2,1-2H3/t9?,10-,11+,12-,13+/m0/s1
InChIKeyYDQWTGOKPVUWBB-NTWDBFDFSA-N
MW238.28 g/mol
LogP1.42
Rot. Bonds2

About (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one

(1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one (PubChem CID 135044275) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one.

Molecular Properties

Compound Name(1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one
PubChem CID135044275
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one
SMILESCCOC1C[C@@]23[C@H]4O[C@]2(C)CC[C@@]3(CC4=O)O1
InChIInChI=1S/C13H18O4/c1-3-15-9-7-13-10-8(14)6-12(13,16-9)5-4-11(13,2)17-10/h9-10H,3-7H2,1-2H3/t9?,10-,11+,12-,13+/m0/s1
InChIKeyYDQWTGOKPVUWBB-NTWDBFDFSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one?
The IUPAC name of (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one (CID 135044275) is (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one.
What is the SMILES notation for (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one?
The canonical SMILES for (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one is CCOC1C[C@@]23[C@H]4O[C@]2(C)CC[C@@]3(CC4=O)O1.
What is the InChIKey of (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one?
The InChIKey is YDQWTGOKPVUWBB-NTWDBFDFSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-15-9-7-13-10-8(14)6-12(13,16-9)5-4-11(13,2)17-10/h9-10H,3-7H2,1-2H3/t9?,10-,11+,12-,13+/m0/s1.
What are the key properties of (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one?
(1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one has a molecular weight of 238.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7R)-9-ethoxy-6-methyl-5,10-dioxatetracyclo[4.4.2.01,7.04,7]dodecan-3-one is sourced from PubChem (CID 135044275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).