(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C12H18O6 — CID 11311453

IUPAC(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@@H]2OC(C)(C)O[C@@H]2C=O)[C@@H](C=O)O1
InChIInChI=1S/C12H18O6/c1-11(2)15-7(5-13)9(17-11)10-8(6-14)16-12(3,4)18-10/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyZAKDWWRIHDUQNM-ZYUZMQFOSA-N
MW258.27 g/mol
LogP0.42
Rot. Bonds3

About (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11311453) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11311453
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@@H]2OC(C)(C)O[C@@H]2C=O)[C@@H](C=O)O1
InChIInChI=1S/C12H18O6/c1-11(2)15-7(5-13)9(17-11)10-8(6-14)16-12(3,4)18-10/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1
InChIKeyZAKDWWRIHDUQNM-ZYUZMQFOSA-N
XLogP0.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde with MolForge

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Related Compounds

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Uemzyxsqhwvrna-wctzxxklsa-
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(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11253215
(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
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(4S,4'S,5R)-2,2,2',2'-Tetramethyl-[4,4'-bi(1,3-dioxolane)]-5-carbaldehyde
CID 11064240
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11458334
(4R,4'S,5S,5'R)-dimethyl 2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolane)]-5,5'-dicarboxylate
CID 68548147

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 11311453) is (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)O[C@@H]([C@@H]2OC(C)(C)O[C@@H]2C=O)[C@@H](C=O)O1.
What is the InChIKey of (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is ZAKDWWRIHDUQNM-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H18O6/c1-11(2)15-7(5-13)9(17-11)10-8(6-14)16-12(3,4)18-10/h5-10H,1-4H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 258.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11311453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).