(1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde

C11H18O5 — CID 11264708

IUPAC(1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde
SMILESCOCO[C@@H]1CC[C@@H]2[C@@H](OC)O[C@H](C=O)[C@@H]21
InChIInChI=1S/C11H18O5/c1-13-6-15-8-4-3-7-10(8)9(5-12)16-11(7)14-2/h5,7-11H,3-4,6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1
InChIKeyHYKJREUXJWDJPP-GEVSDDDWSA-N
MW230.26 g/mol
LogP0.57
Rot. Bonds5

About (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde

(1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde (PubChem CID 11264708) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde.

Molecular Properties

Compound Name(1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde
PubChem CID11264708
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde
SMILESCOCO[C@@H]1CC[C@@H]2[C@@H](OC)O[C@H](C=O)[C@@H]21
InChIInChI=1S/C11H18O5/c1-13-6-15-8-4-3-7-10(8)9(5-12)16-11(7)14-2/h5,7-11H,3-4,6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1
InChIKeyHYKJREUXJWDJPP-GEVSDDDWSA-N
XLogP0.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.57
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'}

Analyze (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135078571
(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde
CID 11020245
(1R,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde
CID 11229965
2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 14015997
methyl 2-(2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 15081519
(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-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 57967458
(3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67344217
[(3aR,4R,5R)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 70658668
5-(Methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 77270486
[(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 118281909

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde?
The IUPAC name of (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde (CID 11264708) is (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde.
What is the SMILES notation for (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde?
The canonical SMILES for (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde is COCO[C@@H]1CC[C@@H]2[C@@H](OC)O[C@H](C=O)[C@@H]21.
What is the InChIKey of (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde?
The InChIKey is HYKJREUXJWDJPP-GEVSDDDWSA-N. The full InChI is InChI=1S/C11H18O5/c1-13-6-15-8-4-3-7-10(8)9(5-12)16-11(7)14-2/h5,7-11H,3-4,6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1.
What are the key properties of (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde?
(1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde has a molecular weight of 230.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,6R,6aS)-3-methoxy-6-(methoxymethoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-1-carbaldehyde is sourced from PubChem (CID 11264708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).