6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene

C9H16O — CID 13396135

IUPAC6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESCOC12CCCC1CCC2
InChIInChI=1S/C9H16O/c1-10-9-6-2-4-8(9)5-3-7-9/h8H,2-7H2,1H3
InChIKeyQKUIWYJMBJWHLY-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.36
Rot. Bonds1

About 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene

6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene (PubChem CID 13396135) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene.

Molecular Properties

Compound Name6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene
PubChem CID13396135
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene
SMILESCOC12CCCC1CCC2
InChIInChI=1S/C9H16O/c1-10-9-6-2-4-8(9)5-3-7-9/h8H,2-7H2,1H3
InChIKeyQKUIWYJMBJWHLY-UHFFFAOYSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The IUPAC name of 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene (CID 13396135) is 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene.
What is the SMILES notation for 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The canonical SMILES for 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene is COC12CCCC1CCC2.
What is the InChIKey of 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene?
The InChIKey is QKUIWYJMBJWHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-10-9-6-2-4-8(9)5-3-7-9/h8H,2-7H2,1H3.
What are the key properties of 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene?
6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene has a molecular weight of 140.23 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methoxy-2,3,3a,4,5,6-hexahydro-1H-pentalene is sourced from PubChem (CID 13396135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).