(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one

C9H12O2 — CID 98385974

IUPAC(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
SMILESO=C1O[C@H]2C[C@H]3CC[C@@H]2[C@@H]1C3
InChIInChI=1S/C9H12O2/c10-9-7-3-5-1-2-6(7)8(4-5)11-9/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1
InChIKeyGSYWUNMJAMNGKW-YWIQKCBGSA-N
MW152.19 g/mol
LogP1.35
Rot. Bonds

About (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one

(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one (PubChem CID 98385974) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one.

Molecular Properties

Compound Name(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
PubChem CID98385974
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
SMILESO=C1O[C@H]2C[C@H]3CC[C@@H]2[C@@H]1C3
InChIInChI=1S/C9H12O2/c10-9-7-3-5-1-2-6(7)8(4-5)11-9/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1
InChIKeyGSYWUNMJAMNGKW-YWIQKCBGSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one with MolForge

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

Launch Full Analysis

Related Compounds

4-oxatricyclo[5.3.1.03,8]undecan-6-one
CID 140929364
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
4-oxatricyclo[4.3.1.03,7]decane-2,5-dione
CID 130028254
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
ethane;2-ethoxy-2-oxoethanesulfonic acid;4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 90863879
(1S,2S,6R,7R)-8-oxatricyclo[5.2.2.02,6]undecan-9-one
CID 101453700
(1S,8S)-9-oxabicyclo[6.2.0]decan-10-one
CID 101405571
(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one
CID 139323023
(1R,12R)-13-oxabicyclo[10.2.0]tetradecan-14-one
CID 101342521

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The IUPAC name of (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one (CID 98385974) is (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one.
What is the SMILES notation for (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The canonical SMILES for (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one is O=C1O[C@H]2C[C@H]3CC[C@@H]2[C@@H]1C3.
What is the InChIKey of (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one?
The InChIKey is GSYWUNMJAMNGKW-YWIQKCBGSA-N. The full InChI is InChI=1S/C9H12O2/c10-9-7-3-5-1-2-6(7)8(4-5)11-9/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1.
What are the key properties of (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one?
(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one has a molecular weight of 152.19 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one is sourced from PubChem (CID 98385974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).