[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate

C10H14O2 — CID 10511257

IUPAC[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C10H14O2/c1-7(11)12-10-6-5-8-3-2-4-9(8)10/h2-3,8-10H,4-6H2,1H3/t8-,9-,10+/m0/s1
InChIKeyZAESKYZEANUAQT-LPEHRKFASA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds1

About [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate

[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate (PubChem CID 10511257) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate
PubChem CID10511257
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2C=CC[C@@H]21
InChIInChI=1S/C10H14O2/c1-7(11)12-10-6-5-8-3-2-4-9(8)10/h2-3,8-10H,4-6H2,1H3/t8-,9-,10+/m0/s1
InChIKeyZAESKYZEANUAQT-LPEHRKFASA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 98048334
[(1S,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
CID 98078056
[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
CID 15712219
(2-methoxycyclobutyl) acetate
CID 68941344
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate?
The IUPAC name of [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate (CID 10511257) is [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate.
What is the SMILES notation for [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate?
The canonical SMILES for [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2C=CC[C@@H]21.
What is the InChIKey of [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate?
The InChIKey is ZAESKYZEANUAQT-LPEHRKFASA-N. The full InChI is InChI=1S/C10H14O2/c1-7(11)12-10-6-5-8-3-2-4-9(8)10/h2-3,8-10H,4-6H2,1H3/t8-,9-,10+/m0/s1.
What are the key properties of [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate?
[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate has a molecular weight of 166.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate is sourced from PubChem (CID 10511257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).