(1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one

C9H12O3 — CID 153281922

IUPAC(1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one
SMILESO=C1C[C@@H]2CO[C@@H]3OCCC1[C@H]23
InChIInChI=1S/C9H12O3/c10-7-3-5-4-12-9-8(5)6(7)1-2-11-9/h5-6,8-9H,1-4H2/t5-,6?,8+,9+/m1/s1
InChIKeySWHKEEAZAOKNAT-AWURSMGVSA-N
MW168.19 g/mol
LogP0.58
Rot. Bonds

About (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one

(1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one (PubChem CID 153281922) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one.

Molecular Properties

Compound Name(1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one
PubChem CID153281922
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one
SMILESO=C1C[C@@H]2CO[C@@H]3OCCC1[C@H]23
InChIInChI=1S/C9H12O3/c10-7-3-5-4-12-9-8(5)6(7)1-2-11-9/h5-6,8-9H,1-4H2/t5-,6?,8+,9+/m1/s1
InChIKeySWHKEEAZAOKNAT-AWURSMGVSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one?
The IUPAC name of (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one (CID 153281922) is (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one.
What is the SMILES notation for (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one?
The canonical SMILES for (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one is O=C1C[C@@H]2CO[C@@H]3OCCC1[C@H]23.
What is the InChIKey of (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one?
The InChIKey is SWHKEEAZAOKNAT-AWURSMGVSA-N. The full InChI is InChI=1S/C9H12O3/c10-7-3-5-4-12-9-8(5)6(7)1-2-11-9/h5-6,8-9H,1-4H2/t5-,6?,8+,9+/m1/s1.
What are the key properties of (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one?
(1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one has a molecular weight of 168.19 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-one is sourced from PubChem (CID 153281922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).