(4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C10H14O4 — CID 15647458

IUPAC(4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H14O4/c1-4-5-7(12)9-8(6-11)13-10(2,3)14-9/h1,6-9,12H,5H2,2-3H3/t7-,8-,9-/m1/s1
InChIKeyWBULUYKSAICSOR-IWSPIJDZSA-N
MW198.22 g/mol
LogP0.09
Rot. Bonds3

About (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 15647458) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID15647458
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC#CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H14O4/c1-4-5-7(12)9-8(6-11)13-10(2,3)14-9/h1,6-9,12H,5H2,2-3H3/t7-,8-,9-/m1/s1
InChIKeyWBULUYKSAICSOR-IWSPIJDZSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 15647458) is (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C#CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is WBULUYKSAICSOR-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-7(12)9-8(6-11)13-10(2,3)14-9/h1,6-9,12H,5H2,2-3H3/t7-,8-,9-/m1/s1.
What are the key properties of (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 198.22 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1R)-1-hydroxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 15647458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).