methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

C16H24O3 — CID 71528003

IUPACmethyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESC=C[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C16H24O3/c1-3-13-14-9-11(8-12(14)10-15(13)17)6-4-5-7-16(18)19-2/h3,8,12-15,17H,1,4-7,9-10H2,2H3/t12-,13+,14-,15+/m0/s1
InChIKeyPZHAKKBGXLJIMV-LJISPDSOSA-N
MW264.36 g/mol
LogP2.85
Rot. Bonds6

About methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate

methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (PubChem CID 71528003) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
PubChem CID71528003
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
SMILESC=C[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C16H24O3/c1-3-13-14-9-11(8-12(14)10-15(13)17)6-4-5-7-16(18)19-2/h3,8,12-15,17H,1,4-7,9-10H2,2H3/t12-,13+,14-,15+/m0/s1
InChIKeyPZHAKKBGXLJIMV-LJISPDSOSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate (CID 71528003) is methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is C=C[C@@H]1[C@H]2CC(CCCCC(=O)OC)=C[C@H]2C[C@H]1O.
What is the InChIKey of methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
The InChIKey is PZHAKKBGXLJIMV-LJISPDSOSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-13-14-9-11(8-12(14)10-15(13)17)6-4-5-7-16(18)19-2/h3,8,12-15,17H,1,4-7,9-10H2,2H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate?
methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate has a molecular weight of 264.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate is sourced from PubChem (CID 71528003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).