(3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one

C10H16O4 — CID 10488246

IUPAC(3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one
SMILESCOC(OC)[C@@H]1C(=O)C[C@H]2COC[C@H]21
InChIInChI=1S/C10H16O4/c1-12-10(13-2)9-7-5-14-4-6(7)3-8(9)11/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-/m0/s1
InChIKeySGTKPRQGVZEDIH-OOZYFLPDSA-N
MW200.23 g/mol
LogP0.46
Rot. Bonds3

About (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one

(3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one (PubChem CID 10488246) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one
PubChem CID10488246
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one
SMILESCOC(OC)[C@@H]1C(=O)C[C@H]2COC[C@H]21
InChIInChI=1S/C10H16O4/c1-12-10(13-2)9-7-5-14-4-6(7)3-8(9)11/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-/m0/s1
InChIKeySGTKPRQGVZEDIH-OOZYFLPDSA-N
XLogP0.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,3aR,6S,6aS)-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149470
(3aR,6S,6aR)-3,3-dimethyl-6-(oxan-2-yloxymethyl)-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 134970803
6,8,10-Trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one
CID 73209439
3,5-Dioxatricyclo[5.2.1.04,8]decan-10-one
CID 118520873
(1S,3R,4S,7R,9S,12S)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one
CID 10986909
(3aS,6aR)-3-methoxy-1,3,3a,4,5,6a-hexahydrocyclopenta[c]furan-6-one
CID 15934583
(1S,3R,4S,7R,9S,12R)-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecan-2-one
CID 15972045
ethyl (1S,3aR,6S,6aS)-1-ethoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25148414
ethyl (1S,3aR,6R,6aS)-1-ethoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25148415
ethyl (1S,3aR,6R,6aS)-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149471
ethyl (1S,3aR,4R,6S,6aS)-1-ethoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149472
ethyl (1S,3aR,4R,6S,6aS)-1-methoxy-4-methyl-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 25149649

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one (CID 10488246) is (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one is COC(OC)[C@@H]1C(=O)C[C@H]2COC[C@H]21.
What is the InChIKey of (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one?
The InChIKey is SGTKPRQGVZEDIH-OOZYFLPDSA-N. The full InChI is InChI=1S/C10H16O4/c1-12-10(13-2)9-7-5-14-4-6(7)3-8(9)11/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-/m0/s1.
What are the key properties of (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one?
(3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one has a molecular weight of 200.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-(dimethoxymethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 10488246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).