(3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal

C10H18O4 — CID 135028373

IUPAC(3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal
SMILESC[C@@H]1OC(C)(C)O[C@H]1[C@](C)(O)CC=O
InChIInChI=1S/C10H18O4/c1-7-8(10(4,12)5-6-11)14-9(2,3)13-7/h6-8,12H,5H2,1-4H3/t7-,8+,10+/m0/s1
InChIKeyIZBPXRDWEGCUAX-QXFUBDJGSA-N
MW202.25 g/mol
LogP0.87
Rot. Bonds3

About (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal

(3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal (PubChem CID 135028373) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal
PubChem CID135028373
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal
SMILESC[C@@H]1OC(C)(C)O[C@H]1[C@](C)(O)CC=O
InChIInChI=1S/C10H18O4/c1-7-8(10(4,12)5-6-11)14-9(2,3)13-7/h6-8,12H,5H2,1-4H3/t7-,8+,10+/m0/s1
InChIKeyIZBPXRDWEGCUAX-QXFUBDJGSA-N
XLogP0.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.87
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 (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal?
The IUPAC name of (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal (CID 135028373) is (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal.
What is the SMILES notation for (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal?
The canonical SMILES for (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal is C[C@@H]1OC(C)(C)O[C@H]1[C@](C)(O)CC=O.
What is the InChIKey of (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal?
The InChIKey is IZBPXRDWEGCUAX-QXFUBDJGSA-N. The full InChI is InChI=1S/C10H18O4/c1-7-8(10(4,12)5-6-11)14-9(2,3)13-7/h6-8,12H,5H2,1-4H3/t7-,8+,10+/m0/s1.
What are the key properties of (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal?
(3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal has a molecular weight of 202.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butanal is sourced from PubChem (CID 135028373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).