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

C11H18O5 — CID 46237391

IUPAC(4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H18O5/c1-5-8(14-7-13-4)10-9(6-12)15-11(2,3)16-10/h5-6,8-10H,1,7H2,2-4H3/t8-,9-,10-/m0/s1
InChIKeyBTNIEKFQLKNTCI-GUBZILKMSA-N
MW230.26 g/mol
LogP0.88
Rot. Bonds6

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

(4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 46237391) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID46237391
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H18O5/c1-5-8(14-7-13-4)10-9(6-12)15-11(2,3)16-10/h5-6,8-10H,1,7H2,2-4H3/t8-,9-,10-/m0/s1
InChIKeyBTNIEKFQLKNTCI-GUBZILKMSA-N
XLogP0.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Vlysfroiivaenj-rnfrbkrxsa-
CID 13846565
(4R,5R)-2,2-Dimethyl-5-vinyl-1,3-dioxolane-4-carbaldehyde
CID 10103376
(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188253
(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
methyl (4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134860171
Methyl 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11745333
5-Ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14188252
4,5-(Dimethylmethylenedioxy)-3-methoxymethoxy-6-heptenal
CID 19010974
4,5-(Dimethylmethylenedioxy)-3-(1-ethoxyethoxy)-6-heptenal
CID 19011012
(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 57620271
(4S)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 57620275
(5R)-5-ethenyl-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
CID 58451170

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 46237391) is (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=C[C@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is BTNIEKFQLKNTCI-GUBZILKMSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-8(14-7-13-4)10-9(6-12)15-11(2,3)16-10/h5-6,8-10H,1,7H2,2-4H3/t8-,9-,10-/m0/s1.
What are the key properties of (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 230.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 46237391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).