(4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one

C15H22O2 — CID 101150668

IUPAC(4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one
SMILESCOCC1=C2C=CC(C)(C)C[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O2/c1-14(2)7-5-12-11(9-17-4)13(16)6-8-15(12,3)10-14/h5,7H,6,8-10H2,1-4H3/t15-/m0/s1
InChIKeyQKRBCPVKPIVXPY-HNNXBMFYSA-N
MW234.34 g/mol
LogP3.28
Rot. Bonds2

About (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one

(4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one (PubChem CID 101150668) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one
PubChem CID101150668
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one
SMILESCOCC1=C2C=CC(C)(C)C[C@]2(C)CCC1=O
InChIInChI=1S/C15H22O2/c1-14(2)7-5-12-11(9-17-4)13(16)6-8-15(12,3)10-14/h5,7H,6,8-10H2,1-4H3/t15-/m0/s1
InChIKeyQKRBCPVKPIVXPY-HNNXBMFYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one?
The IUPAC name of (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one (CID 101150668) is (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one?
The canonical SMILES for (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one is COCC1=C2C=CC(C)(C)C[C@]2(C)CCC1=O.
What is the InChIKey of (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one?
The InChIKey is QKRBCPVKPIVXPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)7-5-12-11(9-17-4)13(16)6-8-15(12,3)10-14/h5,7H,6,8-10H2,1-4H3/t15-/m0/s1.
What are the key properties of (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one?
(4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(methoxymethyl)-4a,6,6-trimethyl-4,5-dihydro-3H-naphthalen-2-one is sourced from PubChem (CID 101150668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).