methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate

C16H24O3 — CID 129011730

IUPACmethyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2C[C@H](C=C)C[C@@]21O
InChIInChI=1S/C16H24O3/c1-4-6-8-15(14(17)19-3)9-7-13-10-12(5-2)11-16(13,15)18/h4-5,12-13,18H,1-2,6-11H2,3H3/t12-,13+,15+,16+/m0/s1
InChIKeyMNEJLBPADKCHJA-SJXGUFTOSA-N
MW264.36 g/mol
LogP2.85
Rot. Bonds5

About methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate

methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (PubChem CID 129011730) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
PubChem CID129011730
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2C[C@H](C=C)C[C@@]21O
InChIInChI=1S/C16H24O3/c1-4-6-8-15(14(17)19-3)9-7-13-10-12(5-2)11-16(13,15)18/h4-5,12-13,18H,1-2,6-11H2,3H3/t12-,13+,15+,16+/m0/s1
InChIKeyMNEJLBPADKCHJA-SJXGUFTOSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate 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

ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-((E)-hex-3-en-1-yl)-6a-hydroxy-5-methyloctahydropentalene-1-carboxylate
CID 129011735
methyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011737
methyl (1S,3aR,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5,5-dimethyloctahydropentalene-1-carboxylate
CID 129011739
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-isopropyloctahydropentalene-1-carboxylate
CID 129011743
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
isopropyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011745
methyl (1S,2R,3S)-1-((Z)-hex-3-en-1-yl)-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
CID 129011746
methyl (1S,2R,3R)-2-hydroxy-3-isopropyl-2-methyl-1-(4-methylpent-3-en-1-yl)cyclopentane-1-carboxylate
CID 129011750
methyl (1S,2R,3S)-1-((E)-hex-3-en-1-yl)-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
CID 129011752
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-methyloctahydropentalene-1-carboxylate
CID 129011754
methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate
CID 134961744

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (CID 129011730) is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is C=CCC[C@]1(C(=O)OC)CC[C@@H]2C[C@H](C=C)C[C@@]21O.
What is the InChIKey of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The InChIKey is MNEJLBPADKCHJA-SJXGUFTOSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-6-8-15(14(17)19-3)9-7-13-10-12(5-2)11-16(13,15)18/h4-5,12-13,18H,1-2,6-11H2,3H3/t12-,13+,15+,16+/m0/s1.
What are the key properties of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,5S,6aR)-1-but-3-enyl-5-ethenyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 129011730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).