3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal

C11H18O5 — CID 155407502

IUPAC3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal
SMILESCO[C@@H]1O[C@@H](CCC=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H18O5/c1-11(2)15-8-7(5-4-6-12)14-10(13-3)9(8)16-11/h6-10H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyMLYJCPSJAYSTCA-SGIHWFKDSA-N
MW230.26 g/mol
LogP0.86
Rot. Bonds4

About 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal

3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal (PubChem CID 155407502) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal.

Molecular Properties

Compound Name3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal
PubChem CID155407502
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal
SMILESCO[C@@H]1O[C@@H](CCC=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H18O5/c1-11(2)15-8-7(5-4-6-12)14-10(13-3)9(8)16-11/h6-10H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyMLYJCPSJAYSTCA-SGIHWFKDSA-N
XLogP0.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal?
The IUPAC name of 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) is 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal.
What is the SMILES notation for 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal?
The canonical SMILES for 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal is CO[C@@H]1O[C@@H](CCC=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal?
The InChIKey is MLYJCPSJAYSTCA-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2)15-8-7(5-4-6-12)14-10(13-3)9(8)16-11/h6-10H,4-5H2,1-3H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal?
3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal has a molecular weight of 230.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4R,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanal is sourced from PubChem (CID 155407502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).