[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate

C21H28O5 — CID 11451246

IUPAC[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)OC(=O)C=C
InChIInChI=1S/C21H28O5/c1-5-10-17(24-20(22)6-2)13-18-19(26-21(3,4)25-18)15-23-14-16-11-8-7-9-12-16/h5-9,11-12,17-19H,1-2,10,13-15H2,3-4H3/t17-,18-,19-/m0/s1
InChIKeyRFTQDJCLQHQGIT-FHWLQOOXSA-N
MW360.45 g/mol
LogP3.79
Rot. Bonds10

About [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate

[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate (PubChem CID 11451246) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate
PubChem CID11451246
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate
SMILESC=CC[C@@H](C[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)OC(=O)C=C
InChIInChI=1S/C21H28O5/c1-5-10-17(24-20(22)6-2)13-18-19(26-21(3,4)25-18)15-23-14-16-11-8-7-9-12-16/h5-9,11-12,17-19H,1-2,10,13-15H2,3-4H3/t17-,18-,19-/m0/s1
InChIKeyRFTQDJCLQHQGIT-FHWLQOOXSA-N
XLogP3.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-phenylmethoxypent-4-en-2-yl] prop-2-enoate
CID 10514563
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
ethyl 2-[[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 102115642
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
[(4R,6R)-6-phenylmethoxydec-1-en-4-yl] prop-2-enoate
CID 25105662
(4S,5S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(1S)-1-prop-2-enoxybut-3-ynyl]-1,3-dioxolane
CID 101187020

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate?
The IUPAC name of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate (CID 11451246) is [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate?
The canonical SMILES for [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate is C=CC[C@@H](C[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)OC(=O)C=C.
What is the InChIKey of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate?
The InChIKey is RFTQDJCLQHQGIT-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H28O5/c1-5-10-17(24-20(22)6-2)13-18-19(26-21(3,4)25-18)15-23-14-16-11-8-7-9-12-16/h5-9,11-12,17-19H,1-2,10,13-15H2,3-4H3/t17-,18-,19-/m0/s1.
What are the key properties of [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate?
[(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate has a molecular weight of 360.45 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pent-4-en-2-yl] prop-2-enoate is sourced from PubChem (CID 11451246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).