3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal

C10H16O5 — CID 10943881

IUPAC3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
SMILESCC1(C)O[C@H]2O[C@H](CCC=O)[C@H](O)[C@H]2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-8-7(12)6(4-3-5-11)13-9(8)15-10/h5-9,12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyWUFLWZQMLQEBTA-BZNPZCIMSA-N
MW216.23 g/mol
LogP0.20
Rot. Bonds3

About 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal

3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal (PubChem CID 10943881) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal.

Molecular Properties

Compound Name3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
PubChem CID10943881
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
SMILESCC1(C)O[C@H]2O[C@H](CCC=O)[C@H](O)[C@H]2O1
InChIInChI=1S/C10H16O5/c1-10(2)14-8-7(12)6(4-3-5-11)13-9(8)15-10/h5-9,12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1
InChIKeyWUFLWZQMLQEBTA-BZNPZCIMSA-N
XLogP0.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one
CID 10868517
ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 90734246
(3R)-3-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxypropanal
CID 134856655
3-[(3aR,5R)-6-(ethoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanoic acid
CID 135005632
3-(6-Methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)propionic acid
CID 547769
3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 10729080
1-[4-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propan-2-one
CID 14215242
2-[4-(Hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
CID 14731679
5-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypentan-2-one
CID 58058293
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoic acid
CID 129138394
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
CID 130313443
3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal
CID 155407502

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal?
The IUPAC name of 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal (CID 10943881) is 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal.
What is the SMILES notation for 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal?
The canonical SMILES for 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal is CC1(C)O[C@H]2O[C@H](CCC=O)[C@H](O)[C@H]2O1.
What is the InChIKey of 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal?
The InChIKey is WUFLWZQMLQEBTA-BZNPZCIMSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2)14-8-7(12)6(4-3-5-11)13-9(8)15-10/h5-9,12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal?
3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal has a molecular weight of 216.23 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal is sourced from PubChem (CID 10943881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).