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

C17H28O3 — CID 129011743

IUPACmethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-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[C@@]21O
InChIInChI=1S/C17H28O3/c1-5-6-8-16(15(18)20-4)9-7-14-10-13(12(2)3)11-17(14,16)19/h5,12-14,19H,1,6-11H2,2-4H3/t13-,14+,16+,17+/m0/s1
InChIKeyZGJHWLDZGUHNFA-XOSAIJSUSA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds5

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

methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (PubChem CID 129011743) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
PubChem CID129011743
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-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[C@@]21O
InChIInChI=1S/C17H28O3/c1-5-6-8-16(15(18)20-4)9-7-14-10-13(12(2)3)11-17(14,16)19/h5,12-14,19H,1,6-11H2,2-4H3/t13-,14+,16+,17+/m0/s1
InChIKeyZGJHWLDZGUHNFA-XOSAIJSUSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
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-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-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-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (CID 129011743) is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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[C@@]21O.
What is the InChIKey of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The InChIKey is ZGJHWLDZGUHNFA-XOSAIJSUSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-6-8-16(15(18)20-4)9-7-14-10-13(12(2)3)11-17(14,16)19/h5,12-14,19H,1,6-11H2,2-4H3/t13-,14+,16+,17+/m0/s1.
What are the key properties of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 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-6a-hydroxy-5-propan-2-yl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 129011743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).