(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C12H20O4 — CID 11746380

IUPAC(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC/C=C\C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-9(14)11-10(8-13)15-12(2,3)16-11/h5-6,8-11,14H,4,7H2,1-3H3/b6-5-/t9-,10-,11-/m1/s1
InChIKeyWFMXUDVZEACEOR-KJLGVMNDSA-N
MW228.29 g/mol
LogP1.42
Rot. Bonds5

About (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11746380) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11746380
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC/C=C\C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-9(14)11-10(8-13)15-12(2,3)16-11/h5-6,8-11,14H,4,7H2,1-3H3/b6-5-/t9-,10-,11-/m1/s1
InChIKeyWFMXUDVZEACEOR-KJLGVMNDSA-N
XLogP1.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10443763
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
(4R)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 59361061
5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 88863527
(2R,3R,4S,5R)-4-hydroxy-3-(methoxymethoxy)-5-[(E)-prop-1-enyl]oxolane-2-carbaldehyde
CID 11042147
(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
CID 11139361
(4R,5S)-5-[(1S)-1-methoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11600959
(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
CID 11780662
(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 53247804
[(1S)-1-[(4R,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-oxoethyl] acetate
CID 102157027

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 11746380) is (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC/C=C\C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is WFMXUDVZEACEOR-KJLGVMNDSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-9(14)11-10(8-13)15-12(2,3)16-11/h5-6,8-11,14H,4,7H2,1-3H3/b6-5-/t9-,10-,11-/m1/s1.
What are the key properties of (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 228.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11746380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).