(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C9H14O2 — CID 10997248

IUPAC(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCOC1C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C9H14O2/c1-11-9-4-6-2-8(10)3-7(6)5-9/h6-7,9H,2-5H2,1H3/t6-,7+,9?
InChIKeyJUZGULRWIIOVOK-AVSFMBPQSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds1

About (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 10997248) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID10997248
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCOC1C[C@H]2CC(=O)C[C@H]2C1
InChIInChI=1S/C9H14O2/c1-11-9-4-6-2-8(10)3-7(6)5-9/h6-7,9H,2-5H2,1H3/t6-,7+,9?
InChIKeyJUZGULRWIIOVOK-AVSFMBPQSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 10997248) is (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is COC1C[C@H]2CC(=O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is JUZGULRWIIOVOK-AVSFMBPQSA-N. The full InChI is InChI=1S/C9H14O2/c1-11-9-4-6-2-8(10)3-7(6)5-9/h6-7,9H,2-5H2,1H3/t6-,7+,9?.
What are the key properties of (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 10997248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).