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

C13H20O5 — CID 11780120

IUPAC(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-6-8-10(17-12(2,3)15-8)11-9(7-14)16-13(4,5)18-11/h6-11H,1H2,2-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyOIZNBGMRCAPKPA-LNFKQOIKSA-N
MW256.30 g/mol
LogP1.41
Rot. Bonds3

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

(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11780120) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11780120
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-6-8-10(17-12(2,3)15-8)11-9(7-14)16-13(4,5)18-11/h6-11H,1H2,2-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyOIZNBGMRCAPKPA-LNFKQOIKSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 11780120) is (4S,5S)-5-[(4R,5S)-5-ethenyl-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-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is OIZNBGMRCAPKPA-LNFKQOIKSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-8-10(17-12(2,3)15-8)11-9(7-14)16-13(4,5)18-11/h6-11H,1H2,2-5H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11780120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).