(6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

C13H20O3 — CID 101073829

IUPAC(6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCCOCO[C@H]1[C@@H]2CC(=O)C=C2CC1(C)C
InChIInChI=1S/C13H20O3/c1-4-15-8-16-12-11-6-10(14)5-9(11)7-13(12,2)3/h5,11-12H,4,6-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyJZIUUMUGHBXUSI-NEPJUHHUSA-N
MW224.30 g/mol
LogP2.31
Rot. Bonds4

About (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one

(6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (PubChem CID 101073829) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
PubChem CID101073829
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
SMILESCCOCO[C@H]1[C@@H]2CC(=O)C=C2CC1(C)C
InChIInChI=1S/C13H20O3/c1-4-15-8-16-12-11-6-10(14)5-9(11)7-13(12,2)3/h5,11-12H,4,6-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyJZIUUMUGHBXUSI-NEPJUHHUSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.31
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'}

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Related Compounds

(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
(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
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
6'a-methylspiro[1,3-dioxolane-2,6'-4,5-dihydro-1H-pentalene]-2'-one
CID 13285056
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
(1E)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 171107415
(1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 174316376
(1,3-Dimethyl-2-methylidenecyclopentyl)-[5-(methoxymethyl)cyclopenten-1-yl]methanone
CID 174317296
4-(methoxymethoxy)-5,5-dimethyl-3-methylidene-1-trimethylsilyl-4,6-dihydro-3aH-pentalen-2-one
CID 10780174
(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
CID 10890678
ethyl (1R,6R,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-2-oxo-1,4,6,6a-tetrahydropentalene-1-carboxylate
CID 10902541

Frequently Asked Questions

What is the IUPAC name of (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The IUPAC name of (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one (CID 101073829) is (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one.
What is the SMILES notation for (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The canonical SMILES for (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is CCOCO[C@H]1[C@@H]2CC(=O)C=C2CC1(C)C.
What is the InChIKey of (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
The InChIKey is JZIUUMUGHBXUSI-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-15-8-16-12-11-6-10(14)5-9(11)7-13(12,2)3/h5,11-12H,4,6-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one?
(6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR)-6-(ethoxymethoxy)-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one is sourced from PubChem (CID 101073829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).