(Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal

C12H18O5 — CID 11075620

IUPAC(Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal
SMILESC/C=C(\C=O)[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H18O5/c1-4-7(5-13)9-11-10(8(6-14)15-9)16-12(2,3)17-11/h4-5,8-11,14H,6H2,1-3H3/b7-4+/t8-,9+,10-,11+/m1/s1
InChIKeyISORCOLTMIFICQ-FOWTTXIKSA-N
MW242.27 g/mol
LogP0.41
Rot. Bonds3

About (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal

(Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal (PubChem CID 11075620) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal.

Molecular Properties

Compound Name(Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal
PubChem CID11075620
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal
SMILESC/C=C(\C=O)[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H18O5/c1-4-7(5-13)9-11-10(8(6-14)15-9)16-12(2,3)17-11/h4-5,8-11,14H,6H2,1-3H3/b7-4+/t8-,9+,10-,11+/m1/s1
InChIKeyISORCOLTMIFICQ-FOWTTXIKSA-N
XLogP0.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal?
The IUPAC name of (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal (CID 11075620) is (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal.
What is the SMILES notation for (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal?
The canonical SMILES for (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal is C/C=C(\C=O)[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal?
The InChIKey is ISORCOLTMIFICQ-FOWTTXIKSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-7(5-13)9-11-10(8(6-14)15-9)16-12(2,3)17-11/h4-5,8-11,14H,6H2,1-3H3/b7-4+/t8-,9+,10-,11+/m1/s1.
What are the key properties of (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal?
(Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal has a molecular weight of 242.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]but-2-enal is sourced from PubChem (CID 11075620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).