(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde

C10H14O5 — CID 11020245

IUPAC(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde
SMILESCOCO[C@@H]1CC[C@@H]2C(=O)O[C@H](C=O)[C@@H]21
InChIInChI=1S/C10H14O5/c1-13-5-14-7-3-2-6-9(7)8(4-11)15-10(6)12/h4,6-9H,2-3,5H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyAEUZGSFHOOHIDU-KDXUFGMBSA-N
MW214.22 g/mol
LogP0.13
Rot. Bonds4

About (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde

(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde (PubChem CID 11020245) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde.

Molecular Properties

Compound Name(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde
PubChem CID11020245
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde
SMILESCOCO[C@@H]1CC[C@@H]2C(=O)O[C@H](C=O)[C@@H]21
InChIInChI=1S/C10H14O5/c1-13-5-14-7-3-2-6-9(7)8(4-11)15-10(6)12/h4,6-9H,2-3,5H2,1H3/t6-,7+,8+,9-/m0/s1
InChIKeyAEUZGSFHOOHIDU-KDXUFGMBSA-N
XLogP0.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,5R,6aS)-Hexahydro-2-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-4-carboxaldehyde
CID 11107879
(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
(1R,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde
CID 11229965
(1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde
CID 11264708
5-(Oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 12895802
(1S,5R,6S,7R)-3-oxo-6-Formyl-7-(2-tetrahydropyranyloxy)-2-oxabicyclo[3.3.0]octane
CID 12895803
methyl 2-(2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 15081519
5-Methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 22085202
(1S,5R,6S)-6-Diethoxymethyl-2-oxabicyclo-[3,3,0]octan-3-one
CID 22813163
2-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
CID 22857314
[(3aR,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 57967455

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde?
The IUPAC name of (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde (CID 11020245) is (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde.
What is the SMILES notation for (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde?
The canonical SMILES for (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde is COCO[C@@H]1CC[C@@H]2C(=O)O[C@H](C=O)[C@@H]21.
What is the InChIKey of (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde?
The InChIKey is AEUZGSFHOOHIDU-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-5-14-7-3-2-6-9(7)8(4-11)15-10(6)12/h4,6-9H,2-3,5H2,1H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde?
(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde has a molecular weight of 214.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde is sourced from PubChem (CID 11020245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).