(2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one

C10H14O3 — CID 102381993

IUPAC(2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one
SMILESC[C@@H]1CO[C@@H]2OC[C@H]3CC(=O)CC321
InChIInChI=1S/C10H14O3/c1-6-4-12-9-10(6)3-8(11)2-7(10)5-13-9/h6-7,9H,2-5H2,1H3/t6-,7-,9-,10?/m1/s1
InChIKeyLTLJPQFRZLVECV-KETCSUCNSA-N
MW182.22 g/mol
LogP0.97
Rot. Bonds

About (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one

(2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one (PubChem CID 102381993) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one.

Molecular Properties

Compound Name(2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one
PubChem CID102381993
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one
SMILESC[C@@H]1CO[C@@H]2OC[C@H]3CC(=O)CC321
InChIInChI=1S/C10H14O3/c1-6-4-12-9-10(6)3-8(11)2-7(10)5-13-9/h6-7,9H,2-5H2,1H3/t6-,7-,9-,10?/m1/s1
InChIKeyLTLJPQFRZLVECV-KETCSUCNSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]propan-2-one
CID 89603119
1-[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]propan-2-one
CID 142033867
(1R,4S,7R,9R)-2,11-dioxatetracyclo[5.4.1.04,12.09,12]dodecan-6-one
CID 102381990

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one?
The IUPAC name of (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one (CID 102381993) is (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one.
What is the SMILES notation for (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one?
The canonical SMILES for (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one is C[C@@H]1CO[C@@H]2OC[C@H]3CC(=O)CC321.
What is the InChIKey of (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one?
The InChIKey is LTLJPQFRZLVECV-KETCSUCNSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-12-9-10(6)3-8(11)2-7(10)5-13-9/h6-7,9H,2-5H2,1H3/t6-,7-,9-,10?/m1/s1.
What are the key properties of (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one?
(2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one has a molecular weight of 182.22 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8S)-2-methyl-4,6-dioxatricyclo[6.3.0.01,5]undecan-10-one is sourced from PubChem (CID 102381993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).