(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one

C15H26O5 — CID 10779573

IUPAC(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESCO[C@@H]1[C@H]2C[C@](C)(C(OC)(OC)OC)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C15H26O5/c1-9-7-10-11(12(9)17-3)8-14(2,13(10)16)15(18-4,19-5)20-6/h9-12H,7-8H2,1-6H3/t9-,10+,11+,12+,14+/m1/s1
InChIKeyTVVJNJJBSHZHMO-FGPLHTHASA-N
MW286.37 g/mol
LogP1.85
Rot. Bonds5

About (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one

(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 10779573) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID10779573
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESCO[C@@H]1[C@H]2C[C@](C)(C(OC)(OC)OC)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C15H26O5/c1-9-7-10-11(12(9)17-3)8-14(2,13(10)16)15(18-4,19-5)20-6/h9-12H,7-8H2,1-6H3/t9-,10+,11+,12+,14+/m1/s1
InChIKeyTVVJNJJBSHZHMO-FGPLHTHASA-N
XLogP1.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,3R,3aR,6aS)-5-acetyl-1-acetyloxy-3,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 13874301
(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 134875515
ethyl (3aS,5R,6aS)-5-butoxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 134974869
methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10242806
2,4-Bisethoxycarbonyl-7,7-dimethoxybicyclo[3.3.0]octan-3-one
CID 14153439
Ethyl 5,5-dimethoxy-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 14153440
methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 57098751
methyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 57173815
methyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 57298027
(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 89113906
methyl (3'aR,6'aS)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 146208557
tert-butyl 2-[(3aS,5R,6S,6aR)-3a-acetyl-6-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]acetate
CID 153227513

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 10779573) is (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one is CO[C@@H]1[C@H]2C[C@](C)(C(OC)(OC)OC)C(=O)[C@H]2C[C@H]1C.
What is the InChIKey of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is TVVJNJJBSHZHMO-FGPLHTHASA-N. The full InChI is InChI=1S/C15H26O5/c1-9-7-10-11(12(9)17-3)8-14(2,13(10)16)15(18-4,19-5)20-6/h9-12H,7-8H2,1-6H3/t9-,10+,11+,12+,14+/m1/s1.
What are the key properties of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 286.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 10779573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).