methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate

C21H34O7 — CID 57320122

IUPACmethyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate
SMILESCOC(=O)CCCC1CC2C(CC(OC3CCCCO3)C2C(OC)OC)C1=O
InChIInChI=1S/C21H34O7/c1-24-17(22)8-6-7-13-11-14-15(20(13)23)12-16(19(14)21(25-2)26-3)28-18-9-4-5-10-27-18/h13-16,18-19,21H,4-12H2,1-3H3
InChIKeyRWXHIFNWHFBNDY-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.70
Rot. Bonds9

About methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate

methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate (PubChem CID 57320122) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate
PubChem CID57320122
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Namemethyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate
SMILESCOC(=O)CCCC1CC2C(CC(OC3CCCCO3)C2C(OC)OC)C1=O
InChIInChI=1S/C21H34O7/c1-24-17(22)8-6-7-13-11-14-15(20(13)23)12-16(19(14)21(25-2)26-3)28-18-9-4-5-10-27-18/h13-16,18-19,21H,4-12H2,1-3H3
InChIKeyRWXHIFNWHFBNDY-UHFFFAOYSA-N
XLogP2.70
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl 2-hydroxyacetate;2-(oxan-2-yloxy)oxane
CID 67915115
methyl 4-chloro-4-[5-(dimethoxymethyl)-6-(oxan-2-yloxy)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl]butanoate
CID 57303839
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 5-[(3aS,5R,6R,6aS)-6-(4-fluoro-3-oxooctyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 18648699
methyl 7-[(2S,3S,4R)-3-formyl-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]heptanoate
CID 88809047
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate?
The IUPAC name of methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate (CID 57320122) is methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate?
The canonical SMILES for methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate is COC(=O)CCCC1CC2C(CC(OC3CCCCO3)C2C(OC)OC)C1=O.
What is the InChIKey of methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate?
The InChIKey is RWXHIFNWHFBNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O7/c1-24-17(22)8-6-7-13-11-14-15(20(13)23)12-16(19(14)21(25-2)26-3)28-18-9-4-5-10-27-18/h13-16,18-19,21H,4-12H2,1-3H3.
What are the key properties of methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate?
methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate has a molecular weight of 398.50 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(dimethoxymethyl)-5-(oxan-2-yloxy)-3-oxo-2,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]butanoate is sourced from PubChem (CID 57320122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).