(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one

C15H24O3 — CID 11807157

IUPAC(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
SMILESCOCOCCC[C@@]12C(C)=CC(=O)[C@@H]1CC[C@H]2C
InChIInChI=1S/C15H24O3/c1-11-5-6-13-14(16)9-12(2)15(11,13)7-4-8-18-10-17-3/h9,11,13H,4-8,10H2,1-3H3/t11-,13+,15-/m1/s1
InChIKeyNXRWIRSFHXFHAY-OSAQELSMSA-N
MW252.35 g/mol
LogP2.95
Rot. Bonds6

About (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one

(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one (PubChem CID 11807157) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
PubChem CID11807157
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
SMILESCOCOCCC[C@@]12C(C)=CC(=O)[C@@H]1CC[C@H]2C
InChIInChI=1S/C15H24O3/c1-11-5-6-13-14(16)9-12(2)15(11,13)7-4-8-18-10-17-3/h9,11,13H,4-8,10H2,1-3H3/t11-,13+,15-/m1/s1
InChIKeyNXRWIRSFHXFHAY-OSAQELSMSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.95
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 (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one with MolForge

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Related Compounds

(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
(6S,6aR)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11229356
methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
CID 11265151
3'-Butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 135020344
(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
CID 154720141
methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate
CID 10868296
(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
2,2-Dimethylpropoxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140136382
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 174316044
(3S,3aS,7aS)-7-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 10085739

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one (CID 11807157) is (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one is COCOCCC[C@@]12C(C)=CC(=O)[C@@H]1CC[C@H]2C.
What is the InChIKey of (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one?
The InChIKey is NXRWIRSFHXFHAY-OSAQELSMSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-5-6-13-14(16)9-12(2)15(11,13)7-4-8-18-10-17-3/h9,11,13H,4-8,10H2,1-3H3/t11-,13+,15-/m1/s1.
What are the key properties of (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one?
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 11807157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).