(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C15H26O6 — CID 10040592

IUPAC(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCOCCC[C@H]1OC(=O)[C@H]2C[C@H](OCOCCOC)C[C@H]21
InChIInChI=1S/C15H26O6/c1-17-5-3-4-14-12-8-11(9-13(12)15(16)21-14)20-10-19-7-6-18-2/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-/m1/s1
InChIKeyIBYZDNNVHMYCTL-YIYPIFLZSA-N
MW302.37 g/mol
LogP1.37
Rot. Bonds10

About (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 10040592) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID10040592
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCOCCC[C@H]1OC(=O)[C@H]2C[C@H](OCOCCOC)C[C@H]21
InChIInChI=1S/C15H26O6/c1-17-5-3-4-14-12-8-11(9-13(12)15(16)21-14)20-10-19-7-6-18-2/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-/m1/s1
InChIKeyIBYZDNNVHMYCTL-YIYPIFLZSA-N
XLogP1.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one with MolForge

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Related Compounds

(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 56595625
(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10822437
1-[(3-Fluoro-3,4-dimethyloxetan-2-yl)oxymethyl]-5,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 123421424
(1'S,4'aR,7'aR)-1'-methylspiro[1,3-dioxolane-2,6'-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran]-3'-one
CID 14467427
(3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
CID 15003068
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)propanoate
CID 135038779
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135078571
(3As,4s,6ar)-4-(methoxymethoxy)hexahydro-1h-cyclopenta[c]furan-1-one
CID 172645651
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 10040592) is (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is COCCC[C@H]1OC(=O)[C@H]2C[C@H](OCOCCOC)C[C@H]21.
What is the InChIKey of (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is IBYZDNNVHMYCTL-YIYPIFLZSA-N. The full InChI is InChI=1S/C15H26O6/c1-17-5-3-4-14-12-8-11(9-13(12)15(16)21-14)20-10-19-7-6-18-2/h11-14H,3-10H2,1-2H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 302.37 g/mol, XLogP of 1.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 10040592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).