(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde

C14H20O6 — CID 71531297

IUPAC(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=C\C=O)O1
InChIInChI=1S/C14H20O6/c1-13(2)16-7-9(18-13)10-8(5-6-15)11-12(17-10)20-14(3,4)19-11/h5-6,9-12H,7H2,1-4H3/b8-5-/t9-,10-,11+,12+/m0/s1
InChIKeyURWHADAXXDEXQY-QUDZOLGMSA-N
MW284.31 g/mol
LogP1.14
Rot. Bonds2

About (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde

(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde (PubChem CID 71531297) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde
PubChem CID71531297
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde
SMILESCC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=C\C=O)O1
InChIInChI=1S/C14H20O6/c1-13(2)16-7-9(18-13)10-8(5-6-15)11-12(17-10)20-14(3,4)19-11/h5-6,9-12H,7H2,1-4H3/b8-5-/t9-,10-,11+,12+/m0/s1
InChIKeyURWHADAXXDEXQY-QUDZOLGMSA-N
XLogP1.14
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde with MolForge

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Related Compounds

5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469
(E,3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-diphenylphosphoryl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-imine
CID 10961493
[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea
CID 10958503
N-[(Z)-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]-4-bromobenzamide
CID 44521349
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyloxirane-2-carbaldehyde
CID 130035501
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde?
The IUPAC name of (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde (CID 71531297) is (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde.
What is the SMILES notation for (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde?
The canonical SMILES for (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde is CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3/C2=C\C=O)O1.
What is the InChIKey of (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde?
The InChIKey is URWHADAXXDEXQY-QUDZOLGMSA-N. The full InChI is InChI=1S/C14H20O6/c1-13(2)16-7-9(18-13)10-8(5-6-15)11-12(17-10)20-14(3,4)19-11/h5-6,9-12H,7H2,1-4H3/b8-5-/t9-,10-,11+,12+/m0/s1.
What are the key properties of (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde?
(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde has a molecular weight of 284.31 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde is sourced from PubChem (CID 71531297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).