(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one

C10H12O3 — CID 25268166

IUPAC(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=C1[C@H]2C(=O)O[C@H]3C[C@](C)(O)[C@@H]1[C@@H]23
InChIInChI=1S/C10H12O3/c1-4-6-7-5(13-9(6)11)3-10(2,12)8(4)7/h5-8,12H,1,3H2,2H3/t5-,6+,7+,8-,10-/m0/s1
InChIKeyGREWVQNQDBXPRU-PLAGJLMLSA-N
MW180.20 g/mol
LogP0.48
Rot. Bonds

About (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one

(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 25268166) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID25268166
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=C1[C@H]2C(=O)O[C@H]3C[C@](C)(O)[C@@H]1[C@@H]23
InChIInChI=1S/C10H12O3/c1-4-6-7-5(13-9(6)11)3-10(2,12)8(4)7/h5-8,12H,1,3H2,2H3/t5-,6+,7+,8-,10-/m0/s1
InChIKeyGREWVQNQDBXPRU-PLAGJLMLSA-N
XLogP0.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-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

(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 11105986
(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
Pestalotiolactone A
CID 132496982
Myrotheciumone A
CID 139585840
Pestalotiolactone D
CID 146683067
(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
CID 166441325
4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 85401090
(3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101402210
(3aR,4R,6aR)-4-[(1S)-1-hydroxybut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10911195
(3aR,4R,6aR)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10944484
ethyl (3R,3aR,6S,6aR)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 11011862
(3aR,4R,6aR)-4-[(1R,2S)-1-hydroxy-2-methylbut-3-enyl]-6,6-dimethyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11413732

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 25268166) is (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one is C=C1[C@H]2C(=O)O[C@H]3C[C@](C)(O)[C@@H]1[C@@H]23.
What is the InChIKey of (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is GREWVQNQDBXPRU-PLAGJLMLSA-N. The full InChI is InChI=1S/C10H12O3/c1-4-6-7-5(13-9(6)11)3-10(2,12)8(4)7/h5-8,12H,1,3H2,2H3/t5-,6+,7+,8-,10-/m0/s1.
What are the key properties of (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 180.20 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 25268166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).