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

C18H28O3 — CID 134963128

IUPACmethyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2[C@@H](CC)[C@H](C=C)C[C@@]21O
InChIInChI=1S/C18H28O3/c1-5-8-10-17(16(19)21-4)11-9-15-14(7-3)13(6-2)12-18(15,17)20/h5-6,13-15,20H,1-2,7-12H2,3-4H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyJIESGPFOPADDNA-JAPOXJDPSA-N
MW292.42 g/mol
LogP3.49
Rot. Bonds6

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

methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (PubChem CID 134963128) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
PubChem CID134963128
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2[C@@H](CC)[C@H](C=C)C[C@@]21O
InChIInChI=1S/C18H28O3/c1-5-8-10-17(16(19)21-4)11-9-15-14(7-3)13(6-2)12-18(15,17)20/h5-6,13-15,20H,1-2,7-12H2,3-4H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyJIESGPFOPADDNA-JAPOXJDPSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1S,2R,3R)-3-ethenyl-2-hydroxy-2-methyl-1-penta-3,4-dienylcyclopentane-1-carboxylate
CID 129011744
methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
CID 158701514
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid
CID 79428476
cis-dimethyl (3R,4S)-3-(dimethylcarbamoyl)-4-ethenylcyclopentane-1,1-dicarboxylate
CID 101363039
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 11390720
methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
CID 100995271
methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 70446743
dimethyl (3S,3aR,6R,8aR)-6-chloro-3-ethenyl-3,3a,6,7,8,8a-hexahydro-2H-azulene-1,1-dicarboxylate
CID 14934553
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (CID 134963128) is methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is C=CCC[C@]1(C(=O)OC)CC[C@@H]2[C@@H](CC)[C@H](C=C)C[C@@]21O.
What is the InChIKey of methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The InChIKey is JIESGPFOPADDNA-JAPOXJDPSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-8-10-17(16(19)21-4)11-9-15-14(7-3)13(6-2)12-18(15,17)20/h5-6,13-15,20H,1-2,7-12H2,3-4H3/t13-,14+,15-,17-,18-/m1/s1.
What are the key properties of methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,4S,5S,6aR)-1-but-3-enyl-5-ethenyl-4-ethyl-6a-hydroxy-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 134963128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).