(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one

C11H16O4 — CID 10878466

IUPAC(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one
SMILESCC1(C)O[C@H]2[C@@](C)(O1)[C@@H]1CC(=O)[C@@]2(C)O1
InChIInChI=1S/C11H16O4/c1-9(2)14-8-10(3)6(12)5-7(13-10)11(8,4)15-9/h7-8H,5H2,1-4H3/t7-,8+,10+,11-/m0/s1
InChIKeyYHKBYZSRXQYAPQ-URPMGSGRSA-N
MW212.24 g/mol
LogP1.03
Rot. Bonds

About (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one

(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one (PubChem CID 10878466) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one.

Molecular Properties

Compound Name(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one
PubChem CID10878466
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one
SMILESCC1(C)O[C@H]2[C@@](C)(O1)[C@@H]1CC(=O)[C@@]2(C)O1
InChIInChI=1S/C11H16O4/c1-9(2)14-8-10(3)6(12)5-7(13-10)11(8,4)15-9/h7-8H,5H2,1-4H3/t7-,8+,10+,11-/m0/s1
InChIKeyYHKBYZSRXQYAPQ-URPMGSGRSA-N
XLogP1.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one?
The IUPAC name of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one (CID 10878466) is (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one.
What is the SMILES notation for (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one?
The canonical SMILES for (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one is CC1(C)O[C@H]2[C@@](C)(O1)[C@@H]1CC(=O)[C@@]2(C)O1.
What is the InChIKey of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one?
The InChIKey is YHKBYZSRXQYAPQ-URPMGSGRSA-N. The full InChI is InChI=1S/C11H16O4/c1-9(2)14-8-10(3)6(12)5-7(13-10)11(8,4)15-9/h7-8H,5H2,1-4H3/t7-,8+,10+,11-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one?
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one has a molecular weight of 212.24 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decan-8-one is sourced from PubChem (CID 10878466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).