methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate

C12H18O4 — CID 118320779

IUPACmethyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate
SMILESCOC(=O)CC1CCC2O[C@H]3CCC2(C3)O1
InChIInChI=1S/C12H18O4/c1-14-11(13)6-8-2-3-10-12(16-8)5-4-9(7-12)15-10/h8-10H,2-7H2,1H3/t8?,9-,10?,12?/m0/s1
InChIKeyRBTYVEVEPVZKSU-TXKMRWCBSA-N
MW226.27 g/mol
LogP1.42
Rot. Bonds2

About methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate

methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate (PubChem CID 118320779) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate
PubChem CID118320779
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate
SMILESCOC(=O)CC1CCC2O[C@H]3CCC2(C3)O1
InChIInChI=1S/C12H18O4/c1-14-11(13)6-8-2-3-10-12(16-8)5-4-9(7-12)15-10/h8-10H,2-7H2,1H3/t8?,9-,10?,12?/m0/s1
InChIKeyRBTYVEVEPVZKSU-TXKMRWCBSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate 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 methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate?
The IUPAC name of methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate (CID 118320779) is methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate?
The canonical SMILES for methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate is COC(=O)CC1CCC2O[C@H]3CCC2(C3)O1.
What is the InChIKey of methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate?
The InChIKey is RBTYVEVEPVZKSU-TXKMRWCBSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-11(13)6-8-2-3-10-12(16-8)5-4-9(7-12)15-10/h8-10H,2-7H2,1H3/t8?,9-,10?,12?/m0/s1.
What are the key properties of methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate?
methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate has a molecular weight of 226.27 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 methyl 2-[(8S)-2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl]acetate is sourced from PubChem (CID 118320779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).