(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one

C9H12O2 — CID 11435045

IUPAC(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
SMILESO=C1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2O1
InChIInChI=1S/C9H12O2/c10-8-4-7-5-1-2-6(3-5)9(7)11-8/h5-7,9H,1-4H2/t5-,6+,7-,9+/m1/s1
InChIKeyBIASPHNGXKFEPM-AYHNYZOXSA-N
MW152.19 g/mol
LogP1.35
Rot. Bonds

About (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one

(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 11435045) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
PubChem CID11435045
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
SMILESO=C1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2O1
InChIInChI=1S/C9H12O2/c10-8-4-7-5-1-2-6(3-5)9(7)11-8/h5-7,9H,1-4H2/t5-,6+,7-,9+/m1/s1
InChIKeyBIASPHNGXKFEPM-AYHNYZOXSA-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,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-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

(1S,2R,6S,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 11040886
(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 45098317
(5Z)-5-ethylidene-3-oxatricyclo[6.2.1.02,7]undecan-4-one
CID 155339956
tricyclo[5.2.1.02,6]decan-4-one
CID 549023
(1S,2R,6S,7R)-tricyclo[5.2.1.02,6]decan-4-one
CID 102175819
(3aR,6aS)-6-iodo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11207476
(1R,2S,6R,7S)-3-oxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 10464494
(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
CID 154938203
(7R)-7-iodo-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 132933654
2-ethoxy-4-oxatricyclo[5.3.0.03,9]decan-5-one
CID 129164304
(3aS,5R,6S,6aR)-5,6-dihydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 130757545
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one (CID 11435045) is (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one is O=C1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2O1.
What is the InChIKey of (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is BIASPHNGXKFEPM-AYHNYZOXSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-4-7-5-1-2-6(3-5)9(7)11-8/h5-7,9H,1-4H2/t5-,6+,7-,9+/m1/s1.
What are the key properties of (1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one?
(1S,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-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,2S,6R,7R)-3-oxatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 11435045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).