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

C11H18O5 — CID 10922311

IUPAC(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@@H]2C=O)O1
InChIInChI=1S/C11H18O5/c1-10(2)13-6-8(15-10)9-7(5-12)14-11(3,4)16-9/h5,7-9H,6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyVFGWJIQTAFPNQZ-VGMNWLOBSA-N
MW230.26 g/mol
LogP0.86
Rot. Bonds2

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

(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10922311) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10922311
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@@H]2C=O)O1
InChIInChI=1S/C11H18O5/c1-10(2)13-6-8(15-10)9-7(5-12)14-11(3,4)16-9/h5,7-9H,6H2,1-4H3/t7-,8+,9+/m1/s1
InChIKeyVFGWJIQTAFPNQZ-VGMNWLOBSA-N
XLogP0.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3aR,5S,6aR)-2,2-Dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 10922311) is (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@@H]2C=O)O1.
What is the InChIKey of (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is VFGWJIQTAFPNQZ-VGMNWLOBSA-N. The full InChI is InChI=1S/C11H18O5/c1-10(2)13-6-8(15-10)9-7(5-12)14-11(3,4)16-9/h5,7-9H,6H2,1-4H3/t7-,8+,9+/m1/s1.
What are the key properties of (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 230.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10922311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).