(3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione

C12H16O3 — CID 162412661

IUPAC(3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione
SMILESO=C1C=C[C@H]2C(=O)C[C@H](CCCCO)[C@@H]12
InChIInChI=1S/C12H16O3/c13-6-2-1-3-8-7-11(15)9-4-5-10(14)12(8)9/h4-5,8-9,12-13H,1-3,6-7H2/t8-,9-,12+/m0/s1
InChIKeyRJNOXMFVPHGZCC-HOTUBEGUSA-N
MW208.26 g/mol
LogP1.11
Rot. Bonds4

About (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione

(3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione (PubChem CID 162412661) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione
PubChem CID162412661
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione
SMILESO=C1C=C[C@H]2C(=O)C[C@H](CCCCO)[C@@H]12
InChIInChI=1S/C12H16O3/c13-6-2-1-3-8-7-11(15)9-4-5-10(14)12(8)9/h4-5,8-9,12-13H,1-3,6-7H2/t8-,9-,12+/m0/s1
InChIKeyRJNOXMFVPHGZCC-HOTUBEGUSA-N
XLogP1.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione 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

Rhodocorane K
CID 156017766
6a-(1-Hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
CID 134855335
(1R,2R,6R,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134899827
(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 134899924
1-Bicyclo[2.2.1]hept-5-EN-2-YL-4-hydroxybutan-2-one
CID 44150704
6-(5-hydroxypentyl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 19782746
2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxopent-1-enyl]cyclopentan-1-one
CID 20542886
2-(7-hydroxyheptyl)-3-[(E)-4-methyl-3-oxooct-1-enyl]cyclopentan-1-one
CID 20542918
7-[2-(4-Methyl-3-oxooct-1-enyl)-5-oxocyclopentyl]heptanol
CID 57093903
2-(7-Hydroxyheptyl)-3-(4-methyl-3-oxopent-1-enyl)cyclopentan-1-one
CID 57287167
1-(2-Bicyclo[2.2.1]hept-5-enyl)-4-hydroxybutan-1-one
CID 59260554
4-Butyl-5-(4-hydroxybutyl)cyclopent-2-en-1-one
CID 70515417

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione?
The IUPAC name of (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione (CID 162412661) is (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione?
The canonical SMILES for (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione is O=C1C=C[C@H]2C(=O)C[C@H](CCCCO)[C@@H]12.
What is the InChIKey of (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione?
The InChIKey is RJNOXMFVPHGZCC-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H16O3/c13-6-2-1-3-8-7-11(15)9-4-5-10(14)12(8)9/h4-5,8-9,12-13H,1-3,6-7H2/t8-,9-,12+/m0/s1.
What are the key properties of (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione?
(3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(4-hydroxybutyl)-2,3,3a,6a-tetrahydropentalene-1,4-dione is sourced from PubChem (CID 162412661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).