1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C17H26O5 — CID 10859862

IUPAC1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=CC(C=C)=C[C@H](OCOC)[C@H]1OC(C)(C)O[C@H]1C(O)C=C
InChIInChI=1S/C17H26O5/c1-7-12(8-2)10-14(20-11-19-6)16-15(13(18)9-3)21-17(4,5)22-16/h7-10,13-16,18H,1-3,11H2,4-6H3/t13?,14-,15-,16+/m0/s1
InChIKeyZMJHBYXRSBKYRL-PNRVRQOCSA-N
MW310.39 g/mol
LogP2.34
Rot. Bonds9

About 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 10859862) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID10859862
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=CC(C=C)=C[C@H](OCOC)[C@H]1OC(C)(C)O[C@H]1C(O)C=C
InChIInChI=1S/C17H26O5/c1-7-12(8-2)10-14(20-11-19-6)16-15(13(18)9-3)21-17(4,5)22-16/h7-10,13-16,18H,1-3,11H2,4-6H3/t13?,14-,15-,16+/m0/s1
InChIKeyZMJHBYXRSBKYRL-PNRVRQOCSA-N
XLogP2.34
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Aureonitol A
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Aureonitol B
CID 146682853
Aspergone F
CID 156581213
(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
CID 162865440
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(3aS,4R,5R,7aR)-2,2-Dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
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CID 11063444
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10997742
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
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(2R,3S,4S,5R)-2-[(1R)-6-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,4-dien-1-yl]oxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 134828587

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 10859862) is 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is C=CC(C=C)=C[C@H](OCOC)[C@H]1OC(C)(C)O[C@H]1C(O)C=C.
What is the InChIKey of 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is ZMJHBYXRSBKYRL-PNRVRQOCSA-N. The full InChI is InChI=1S/C17H26O5/c1-7-12(8-2)10-14(20-11-19-6)16-15(13(18)9-3)21-17(4,5)22-16/h7-10,13-16,18H,1-3,11H2,4-6H3/t13?,14-,15-,16+/m0/s1.
What are the key properties of 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 310.39 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[(1S)-3-ethenyl-1-(methoxymethoxy)penta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 10859862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).