(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde

C12H20O5 — CID 11139361

IUPAC(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
SMILESC=CC[C@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC
InChIInChI=1S/C12H20O5/c1-5-6-9-11(17-12(2,3)16-9)10(7-13)15-8-14-4/h5,7,9-11H,1,6,8H2,2-4H3/t9-,10-,11+/m1/s1
InChIKeyMMLDPWHNCGWXPL-MXWKQRLJSA-N
MW244.29 g/mol
LogP1.27
Rot. Bonds7

About (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde

(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde (PubChem CID 11139361) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
PubChem CID11139361
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
SMILESC=CC[C@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC
InChIInChI=1S/C12H20O5/c1-5-6-9-11(17-12(2,3)16-9)10(7-13)15-8-14-4/h5,7,9-11H,1,6,8H2,2-4H3/t9-,10-,11+/m1/s1
InChIKeyMMLDPWHNCGWXPL-MXWKQRLJSA-N
XLogP1.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.27
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

(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 24770450
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
(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
(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11746380
4,5-(Dimethylmethylenedioxy)-3-methoxymethoxy-6-heptenal
CID 19010974
4,5-(Dimethylmethylenedioxy)-3-(1-ethoxyethoxy)-6-heptenal
CID 19011012
(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 59482149
2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolane-4-carbaldehyde
CID 123665066
2-(2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl)acetaldehyde
CID 143817918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The IUPAC name of (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde (CID 11139361) is (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde is C=CC[C@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC.
What is the InChIKey of (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The InChIKey is MMLDPWHNCGWXPL-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-6-9-11(17-12(2,3)16-9)10(7-13)15-8-14-4/h5,7,9-11H,1,6,8H2,2-4H3/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde has a molecular weight of 244.29 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde is sourced from PubChem (CID 11139361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).