(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

C9H14O4 — CID 172645651

IUPAC(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCOCO[C@H]1CC[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C9H14O4/c1-11-5-13-8-3-2-6-7(8)4-12-9(6)10/h6-8H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyUCBYOLOODNLLDJ-PRJMDXOYSA-N
MW186.21 g/mol
LogP0.56
Rot. Bonds3

About (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one

(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (PubChem CID 172645651) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
PubChem CID172645651
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
SMILESCOCO[C@H]1CC[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C9H14O4/c1-11-5-13-8-3-2-6-7(8)4-12-9(6)10/h6-8H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyUCBYOLOODNLLDJ-PRJMDXOYSA-N
XLogP0.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-Fluoromethyl-hexahydro-5-methoxy-2H-cyclopentafuran-2-one
CID 25020820
((3aR,4S,5R,6aS)-5-Acetoxy-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl)methyl acetate
CID 363762
methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate
CID 11030779
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 10889249
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11183771
(3aR,4S,5R,6aS)-Hexahydro-5-methoxy-4-(methoxymethyl)-2H-cyclopentafuran-2-one
CID 25020818
(3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-methoxy-2H-cyclopentafuran-2-one
CID 25020819
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
4-((Acetyloxy)methyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 494700
Furo[3',2'-3,4]cyclopenta[1,2-d][1,3]-dioxin-6-one, perhydro-2-methyl-
CID 543124
[4-(Hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 12770861
(3aS,4R,5S,6aR)-5-(Acetyloxy)-4-((acetyloxy)methyl)hexahydro-2H-cyclopenta(b)furan-2-one
CID 58620334

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one (CID 172645651) is (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is COCO[C@H]1CC[C@H]2C(=O)OC[C@@H]12.
What is the InChIKey of (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
The InChIKey is UCBYOLOODNLLDJ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-5-13-8-3-2-6-7(8)4-12-9(6)10/h6-8H,2-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one?
(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one has a molecular weight of 186.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 172645651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).