(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one

C11H18O3 — CID 102217240

IUPAC(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCOCO[C@H]1CC[C@]2(C)CC(=O)C[C@H]12
InChIInChI=1S/C11H18O3/c1-11-4-3-10(14-7-13-2)9(11)5-8(12)6-11/h9-10H,3-7H2,1-2H3/t9-,10+,11-/m1/s1
InChIKeyMXHPIFDWWBGFFB-OUAUKWLOSA-N
MW198.26 g/mol
LogP1.75
Rot. Bonds3

About (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 102217240) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID102217240
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCOCO[C@H]1CC[C@]2(C)CC(=O)C[C@H]12
InChIInChI=1S/C11H18O3/c1-11-4-3-10(14-7-13-2)9(11)5-8(12)6-11/h9-10H,3-7H2,1-2H3/t9-,10+,11-/m1/s1
InChIKeyMXHPIFDWWBGFFB-OUAUKWLOSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.75
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 (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 102217240) is (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one is COCO[C@H]1CC[C@]2(C)CC(=O)C[C@H]12.
What is the InChIKey of (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is MXHPIFDWWBGFFB-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H18O3/c1-11-4-3-10(14-7-13-2)9(11)5-8(12)6-11/h9-10H,3-7H2,1-2H3/t9-,10+,11-/m1/s1.
What are the key properties of (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 102217240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).