[(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate

C18H32O5 — CID 102462067

IUPAC[(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C)COC(C)(C)O1)CO
InChIInChI=1S/C18H32O5/c1-13(11-19)9-8-10-14(22-15(20)16(2,3)4)18(7)12-21-17(5,6)23-18/h9,14,19H,8,10-12H2,1-7H3/b13-9+/t14-,18+/m0/s1
InChIKeyFQGBBPGPXLLIKS-RRCLTOARSA-N
MW328.45 g/mol
LogP3.20
Rot. Bonds6

About [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate

[(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate (PubChem CID 102462067) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate
PubChem CID102462067
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name[(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C)COC(C)(C)O1)CO
InChIInChI=1S/C18H32O5/c1-13(11-19)9-8-10-14(22-15(20)16(2,3)4)18(7)12-21-17(5,6)23-18/h9,14,19H,8,10-12H2,1-7H3/b13-9+/t14-,18+/m0/s1
InChIKeyFQGBBPGPXLLIKS-RRCLTOARSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-9-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2,6-dimethylnona-2,6-dienoic acid
CID 45360017
[(2R)-4-[(3S,5R)-3,5-dihydroxy-5-prop-2-ynylcyclopenten-1-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxybut-3-ynyl] 2,2-dimethylpropanoate
CID 11429661
(2E,6E)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 38360159
(2E,6E)-9-[(2R,3R,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 38360164
(2E,6E)-9-[(2S,3R,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 38360170
(2E,6E)-9-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 38360174
(2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 51693959
(2E,6E)-9-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 51693961
(2E,6E)-9-[(2S,3R,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
CID 51693963
9-(3,4-Dihydroxy-2,5-dimethoxyoxolan-3-yl)-2,6-dimethylnona-2,6-dienoic acid
CID 75111069

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate (CID 102462067) is [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate is C/C(=C\CC[C@H](OC(=O)C(C)(C)C)[C@@]1(C)COC(C)(C)O1)CO.
What is the InChIKey of [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is FQGBBPGPXLLIKS-RRCLTOARSA-N. The full InChI is InChI=1S/C18H32O5/c1-13(11-19)9-8-10-14(22-15(20)16(2,3)4)18(7)12-21-17(5,6)23-18/h9,14,19H,8,10-12H2,1-7H3/b13-9+/t14-,18+/m0/s1.
What are the key properties of [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate?
[(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 328.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-6-hydroxy-5-methyl-1-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hex-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102462067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).