(1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one

C14H22O3 — CID 67990394

IUPAC(1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
SMILESCOCO[C@H]1CC=C2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C14H22O3/c1-13(2)10-5-6-12(17-9-16-4)14(10,3)8-7-11(13)15/h5,12H,6-9H2,1-4H3/t12-,14-/m0/s1
InChIKeyVEOFZHLPBUXMII-JSGCOSHPSA-N
MW238.33 g/mol
LogP2.70
Rot. Bonds3

About (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one

(1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one (PubChem CID 67990394) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one.

Molecular Properties

Compound Name(1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
PubChem CID67990394
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one
SMILESCOCO[C@H]1CC=C2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C14H22O3/c1-13(2)10-5-6-12(17-9-16-4)14(10,3)8-7-11(13)15/h5,12H,6-9H2,1-4H3/t12-,14-/m0/s1
InChIKeyVEOFZHLPBUXMII-JSGCOSHPSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
The IUPAC name of (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one (CID 67990394) is (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one.
What is the SMILES notation for (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
The canonical SMILES for (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one is COCO[C@H]1CC=C2C(C)(C)C(=O)CC[C@@]21C.
What is the InChIKey of (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
The InChIKey is VEOFZHLPBUXMII-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2)10-5-6-12(17-9-16-4)14(10,3)8-7-11(13)15/h5,12H,6-9H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of (1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one?
(1S,7aS)-1-(methoxymethoxy)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one has a molecular weight of 238.33 g/mol, XLogP of 2.70, 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)-4,4,7a-trimethyl-1,2,6,7-tetrahydroinden-5-one is sourced from PubChem (CID 67990394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).