(2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde

C9H14O3 — CID 14016000

IUPAC(2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCO[C@@H]1C[C@@H]2[C@H](C=O)CC[C@@H]2O1
InChIInChI=1S/C9H14O3/c1-11-9-4-7-6(5-10)2-3-8(7)12-9/h5-9H,2-4H2,1H3/t6-,7+,8-,9-/m0/s1
InChIKeyZQUREVKMEDDHAK-KZVJFYERSA-N
MW170.21 g/mol
LogP0.97
Rot. Bonds2

About (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde

(2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (PubChem CID 14016000) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
PubChem CID14016000
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCO[C@@H]1C[C@@H]2[C@H](C=O)CC[C@@H]2O1
InChIInChI=1S/C9H14O3/c1-11-9-4-7-6(5-10)2-3-8(7)12-9/h5-9H,2-4H2,1H3/t6-,7+,8-,9-/m0/s1
InChIKeyZQUREVKMEDDHAK-KZVJFYERSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
CID 11400998
(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
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
(2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 59897424
2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carbaldehyde
CID 131973068
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 141278296
methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 10955320
methyl 2-[(3aS,4S,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 10988001
methyl 2-[(3aS,4R,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 10998376

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (CID 14016000) is (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is CO[C@@H]1C[C@@H]2[C@H](C=O)CC[C@@H]2O1.
What is the InChIKey of (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The InChIKey is ZQUREVKMEDDHAK-KZVJFYERSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9-4-7-6(5-10)2-3-8(7)12-9/h5-9H,2-4H2,1H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
(2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 14016000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).