(4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one

C14H20O3 — CID 11736500

IUPAC(4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
SMILESCOCO[C@@H]1C=C(C)C(=O)[C@]2(C)CC=CC[C@H]12
InChIInChI=1S/C14H20O3/c1-10-8-12(17-9-16-3)11-6-4-5-7-14(11,2)13(10)15/h4-5,8,11-12H,6-7,9H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyZWLONIRWLJQOKK-YRGRVCCFSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds3

About (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one

(4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one (PubChem CID 11736500) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
PubChem CID11736500
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one
SMILESCOCO[C@@H]1C=C(C)C(=O)[C@]2(C)CC=CC[C@H]12
InChIInChI=1S/C14H20O3/c1-10-8-12(17-9-16-3)11-6-4-5-7-14(11,2)13(10)15/h4-5,8,11-12H,6-7,9H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyZWLONIRWLJQOKK-YRGRVCCFSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
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 (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
The IUPAC name of (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one (CID 11736500) is (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
The canonical SMILES for (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one is COCO[C@@H]1C=C(C)C(=O)[C@]2(C)CC=CC[C@H]12.
What is the InChIKey of (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
The InChIKey is ZWLONIRWLJQOKK-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-8-12(17-9-16-3)11-6-4-5-7-14(11,2)13(10)15/h4-5,8,11-12H,6-7,9H2,1-3H3/t11-,12-,14-/m1/s1.
What are the key properties of (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one?
(4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-4-(methoxymethoxy)-2,8a-dimethyl-4,4a,5,8-tetrahydronaphthalen-1-one is sourced from PubChem (CID 11736500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).