(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C12H18O3 — CID 42605198

IUPAC(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOCO[C@H]1CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C12H18O3/c1-12-6-5-10(13)7-9(12)3-4-11(12)15-8-14-2/h7,11H,3-6,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyRJTHXABUCVFNNT-RYUDHWBXSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

About (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 42605198) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID42605198
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOCO[C@H]1CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C12H18O3/c1-12-6-5-10(13)7-9(12)3-4-11(12)15-8-14-2/h7,11H,3-6,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyRJTHXABUCVFNNT-RYUDHWBXSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
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 (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 42605198) is (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is COCO[C@H]1CCC2=CC(=O)CC[C@@]21C.
What is the InChIKey of (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is RJTHXABUCVFNNT-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O3/c1-12-6-5-10(13)7-9(12)3-4-11(12)15-8-14-2/h7,11H,3-6,8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 42605198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).