methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate

C12H20O4 — CID 58795462

IUPACmethyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H]1OC(C)OC[C@@H]1C
InChIInChI=1S/C12H20O4/c1-5-6-10(12(13)14-4)11-8(2)7-15-9(3)16-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9?,10-,11+/m0/s1
InChIKeyWKIPXJMPBRYFKE-OFLUOSHYSA-N
MW228.29 g/mol
LogP1.75
Rot. Bonds4

About methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate

methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate (PubChem CID 58795462) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate
PubChem CID58795462
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H]1OC(C)OC[C@@H]1C
InChIInChI=1S/C12H20O4/c1-5-6-10(12(13)14-4)11-8(2)7-15-9(3)16-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9?,10-,11+/m0/s1
InChIKeyWKIPXJMPBRYFKE-OFLUOSHYSA-N
XLogP1.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate
CID 14913185
ethyl (3R)-3-(oxan-2-yloxy)hept-6-enoate
CID 71408092
ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate
CID 121014424
5-But-3-enyl-2-t-butyl-6-methyl[1,3]dioxan-4-one
CID 544328
Diethyl 2-[1-(oxan-2-yloxy)ethyl]-2-pent-4-enylpropanedioate
CID 19904726
methyl 3-[(2R)-oxan-2-yl]oxyhept-6-enoate
CID 53669977
methyl (R)-3-[(tetrahydro-2H-pyran-2-yl)oxy]-6-heptenoate
CID 86743990
methyl (6S)-6-prop-2-enyl-1,4,8-trioxaspiro[4.5]decane-6-carboxylate
CID 171487204
methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate
CID 11085105
2-Propanone, 1-[(2S,4R,5R)-5-methyl-2-(2-propenyl)-1,3-dioxan-4-yl]-
CID 12079936
(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 14739271
(3-Prop-2-enyloxan-2-yl) butanoate
CID 15372490

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate (CID 58795462) is methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@@H]1OC(C)OC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate?
The InChIKey is WKIPXJMPBRYFKE-OFLUOSHYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-10(12(13)14-4)11-8(2)7-15-9(3)16-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9?,10-,11+/m0/s1.
What are the key properties of methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate?
methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4R,5S)-2,5-dimethyl-1,3-dioxan-4-yl]pent-4-enoate is sourced from PubChem (CID 58795462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).