(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C7H12O4 — CID 3082466

IUPAC(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H](CO)[C@@H](C=O)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-5(3-8)6(4-9)11-7/h3,5-6,9H,4H2,1-2H3/t5-,6+/m1/s1
InChIKeyBNTLHGZVZSXPNP-RITPCOANSA-N
MW160.17 g/mol
LogP-0.30
Rot. Bonds2

About (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 3082466) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID3082466
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H](CO)[C@@H](C=O)O1
InChIInChI=1S/C7H12O4/c1-7(2)10-5(3-8)6(4-9)11-7/h3,5-6,9H,4H2,1-2H3/t5-,6+/m1/s1
InChIKeyBNTLHGZVZSXPNP-RITPCOANSA-N
XLogP-0.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 3082466) is (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)O[C@@H](CO)[C@@H](C=O)O1.
What is the InChIKey of (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is BNTLHGZVZSXPNP-RITPCOANSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2)10-5(3-8)6(4-9)11-7/h3,5-6,9H,4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 160.17 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 3082466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).