(4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H24O3 — CID 102439617

IUPAC(4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOCOCC[C@H]1CC[C@@]2(C)CCC(=O)C=C2C1
InChIInChI=1S/C15H24O3/c1-15-6-3-12(5-8-18-11-17-2)9-13(15)10-14(16)4-7-15/h10,12H,3-9,11H2,1-2H3/t12-,15+/m1/s1
InChIKeyOUFQGMWBXPSAQS-DOMZBBRYSA-N
MW252.35 g/mol
LogP3.09
Rot. Bonds5

About (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 102439617) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID102439617
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOCOCC[C@H]1CC[C@@]2(C)CCC(=O)C=C2C1
InChIInChI=1S/C15H24O3/c1-15-6-3-12(5-8-18-11-17-2)9-13(15)10-14(16)4-7-15/h10,12H,3-9,11H2,1-2H3/t12-,15+/m1/s1
InChIKeyOUFQGMWBXPSAQS-DOMZBBRYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aignopsane Ketal
CID 56926297
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
methyl (2R,4aR)-4a-ethenyl-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-2-carboxylate
CID 46702822
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
(4aR,4bS,8R,8aS)-8-(methoxymethoxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 134838386
4'a-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
CID 134859275
(4'bS)-4'b-methylspiro[1,3-dioxolane-2,7'-2,5,6,8,10,10a-hexahydro-1H-phenanthrene]-3'-one
CID 135045466
(2XI,4AS,5S 8AS)-(+)-2,5beta-Dimethyl-8abeta-methoxymethoxymethyl-5alpah-(4-methyl-3-pentenyl)-3,4,4A,5,6,7,8,8A-octahydronaphthalen-1(2H)-one
CID 13874378
(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10704259
(4aS,5S)-5-(methoxymethoxy)-1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 11536148
(4aS,5S)-5-(methoxymethoxy)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12161116
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4a-methyl-7-(2-methyloxiranyl)-
CID 18400236

Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 102439617) is (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is COCOCC[C@H]1CC[C@@]2(C)CCC(=O)C=C2C1.
What is the InChIKey of (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OUFQGMWBXPSAQS-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H24O3/c1-15-6-3-12(5-8-18-11-17-2)9-13(15)10-14(16)4-7-15/h10,12H,3-9,11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-7-[2-(methoxymethoxy)ethyl]-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 102439617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).