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

C23H32O3 — CID 129011731

IUPACmethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2C[C@H](CCCc3ccccc3)C[C@@]21O
InChIInChI=1S/C23H32O3/c1-3-4-14-22(21(24)26-2)15-13-20-16-19(17-23(20,22)25)12-8-11-18-9-6-5-7-10-18/h3,5-7,9-10,19-20,25H,1,4,8,11-17H2,2H3/t19-,20+,22+,23+/m0/s1
InChIKeyNEWSRFAVUJQDGN-KKSHJYNMSA-N
MW356.51 g/mol
LogP4.69
Rot. Bonds8

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

methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (PubChem CID 129011731) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
PubChem CID129011731
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Namemethyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@@H]2C[C@H](CCCc3ccccc3)C[C@@]21O
InChIInChI=1S/C23H32O3/c1-3-4-14-22(21(24)26-2)15-13-20-16-19(17-23(20,22)25)12-8-11-18-9-6-5-7-10-18/h3,5-7,9-10,19-20,25H,1,4,8,11-17H2,2H3/t19-,20+,22+,23+/m0/s1
InChIKeyNEWSRFAVUJQDGN-KKSHJYNMSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.69
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,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-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-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (CID 129011731) is methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is C=CCC[C@]1(C(=O)OC)CC[C@@H]2C[C@H](CCCc3ccccc3)C[C@@]21O.
What is the InChIKey of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The InChIKey is NEWSRFAVUJQDGN-KKSHJYNMSA-N. The full InChI is InChI=1S/C23H32O3/c1-3-4-14-22(21(24)26-2)15-13-20-16-19(17-23(20,22)25)12-8-11-18-9-6-5-7-10-18/h3,5-7,9-10,19-20,25H,1,4,8,11-17H2,2H3/t19-,20+,22+,23+/m0/s1.
What are the key properties of methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
methyl (1S,3aR,5S,6aR)-1-but-3-enyl-6a-hydroxy-5-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 4.69, 8 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-(3-phenylpropyl)-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 129011731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).