1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone

C12H18O3 — CID 16680551

IUPAC1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone
SMILESCOCOC1=CC[C@@H]2CCC[C@]12C(C)=O
InChIInChI=1S/C12H18O3/c1-9(13)12-7-3-4-10(12)5-6-11(12)15-8-14-2/h6,10H,3-5,7-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyGSRPYJCNWOWFJG-CMPLNLGQSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds4

About 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone

1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone (PubChem CID 16680551) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone
PubChem CID16680551
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone
SMILESCOCOC1=CC[C@@H]2CCC[C@]12C(C)=O
InChIInChI=1S/C12H18O3/c1-9(13)12-7-3-4-10(12)5-6-11(12)15-8-14-2/h6,10H,3-5,7-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyGSRPYJCNWOWFJG-CMPLNLGQSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone (CID 16680551) is 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone is COCOC1=CC[C@@H]2CCC[C@]12C(C)=O.
What is the InChIKey of 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone?
The InChIKey is GSRPYJCNWOWFJG-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(13)12-7-3-4-10(12)5-6-11(12)15-8-14-2/h6,10H,3-5,7-8H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone?
1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone has a molecular weight of 210.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]ethanone is sourced from PubChem (CID 16680551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).