(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one

C15H24O3 — CID 11536148

IUPAC(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
SMILESCOCO[C@H]1CCC=C2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C15H24O3/c1-14(2)11-6-5-7-13(18-10-17-4)15(11,3)9-8-12(14)16/h6,13H,5,7-10H2,1-4H3/t13-,15-/m0/s1
InChIKeyBRQYDIAXEZBWFU-ZFWWWQNUSA-N
MW252.35 g/mol
LogP3.09
Rot. Bonds3

About (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one

(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one (PubChem CID 11536148) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
PubChem CID11536148
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
SMILESCOCO[C@H]1CCC=C2C(C)(C)C(=O)CC[C@@]21C
InChIInChI=1S/C15H24O3/c1-14(2)11-6-5-7-13(18-10-17-4)15(11,3)9-8-12(14)16/h6,13H,5,7-10H2,1-4H3/t13-,15-/m0/s1
InChIKeyBRQYDIAXEZBWFU-ZFWWWQNUSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.09
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 (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one (CID 11536148) is (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one is COCO[C@H]1CCC=C2C(C)(C)C(=O)CC[C@@]21C.
What is the InChIKey of (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
The InChIKey is BRQYDIAXEZBWFU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)11-6-5-7-13(18-10-17-4)15(11,3)9-8-12(14)16/h6,13H,5,7-10H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one?
(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 11536148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).