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

C15H24O3 — CID 129011754

IUPACmethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-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@@]21O
InChIInChI=1S/C15H24O3/c1-4-5-7-14(13(16)18-3)8-6-12-9-11(2)10-15(12,14)17/h4,11-12,17H,1,5-10H2,2-3H3/t11-,12+,14+,15+/m0/s1
InChIKeyBRTVMZHNMAHUDU-CTHBEMJXSA-N
MW252.35 g/mol
LogP2.68
Rot. Bonds4

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

methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (PubChem CID 129011754) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
PubChem CID129011754
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-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@@]21O
InChIInChI=1S/C15H24O3/c1-4-5-7-14(13(16)18-3)8-6-12-9-11(2)10-15(12,14)17/h4,11-12,17H,1,5-10H2,2-3H3/t11-,12+,14+,15+/m0/s1
InChIKeyBRTVMZHNMAHUDU-CTHBEMJXSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-vinyloctahydropentalene-1-carboxylate
CID 129011730
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 (1R,2R)-1-(buta-2,3-dien-1-yl)-2-hydroxy-2-methyl-3-methylenecyclopentane-1-carboxylate
CID 129011747
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (CID 129011754) is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-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@@]21O.
What is the InChIKey of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The InChIKey is BRTVMZHNMAHUDU-CTHBEMJXSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-5-7-14(13(16)18-3)8-6-12-9-11(2)10-15(12,14)17/h4,11-12,17H,1,5-10H2,2-3H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.68, 4 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-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 129011754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).