methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate

C16H26O3 — CID 129011739

IUPACmethyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2CC(C)(C)C[C@@]21O
InChIInChI=1S/C16H26O3/c1-5-6-8-15(13(17)19-4)9-7-12-10-14(2,3)11-16(12,15)18/h5,12,18H,1,6-11H2,2-4H3/t12-,15-,16-/m1/s1
InChIKeyRAHBALRDDVKIPU-DAXOMENPSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds4

About methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate

methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate (PubChem CID 129011739) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate
PubChem CID129011739
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2CC(C)(C)C[C@@]21O
InChIInChI=1S/C16H26O3/c1-5-6-8-15(13(17)19-4)9-7-12-10-14(2,3)11-16(12,15)18/h5,12,18H,1,6-11H2,2-4H3/t12-,15-,16-/m1/s1
InChIKeyRAHBALRDDVKIPU-DAXOMENPSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate (CID 129011739) is methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate is C=CCC[C@]1(C(=O)OC)CC[C@@H]2CC(C)(C)C[C@@]21O.
What is the InChIKey of methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate?
The InChIKey is RAHBALRDDVKIPU-DAXOMENPSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-6-8-15(13(17)19-4)9-7-12-10-14(2,3)11-16(12,15)18/h5,12,18H,1,6-11H2,2-4H3/t12-,15-,16-/m1/s1.
What are the key properties of methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate?
methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,6aR)-1-but-3-enyl-6a-hydroxy-5,5-dimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carboxylate is sourced from PubChem (CID 129011739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).