(4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one

C14H20O3 — CID 11128297

IUPAC(4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
SMILESCOCO[C@H]1C(C)=CC(=O)[C@H]2CC=CC[C@]21C
InChIInChI=1S/C14H20O3/c1-10-8-12(15)11-6-4-5-7-14(11,2)13(10)17-9-16-3/h4-5,8,11,13H,6-7,9H2,1-3H3/t11-,13+,14-/m1/s1
InChIKeyKSCTYIMSNIRBHV-KWCYVHTRSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds3

About (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one

(4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one (PubChem CID 11128297) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
PubChem CID11128297
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
SMILESCOCO[C@H]1C(C)=CC(=O)[C@H]2CC=CC[C@]21C
InChIInChI=1S/C14H20O3/c1-10-8-12(15)11-6-4-5-7-14(11,2)13(10)17-9-16-3/h4-5,8,11,13H,6-7,9H2,1-3H3/t11-,13+,14-/m1/s1
InChIKeyKSCTYIMSNIRBHV-KWCYVHTRSA-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 (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The IUPAC name of (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one (CID 11128297) is (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The canonical SMILES for (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one is COCO[C@H]1C(C)=CC(=O)[C@H]2CC=CC[C@]21C.
What is the InChIKey of (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
The InChIKey is KSCTYIMSNIRBHV-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-8-12(15)11-6-4-5-7-14(11,2)13(10)17-9-16-3/h4-5,8,11,13H,6-7,9H2,1-3H3/t11-,13+,14-/m1/s1.
What are the key properties of (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one?
(4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-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 (4S,4aR,8aS)-4-(methoxymethoxy)-3,4a-dimethyl-4,5,8,8a-tetrahydronaphthalen-1-one is sourced from PubChem (CID 11128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).