[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate

C27H34O7 — CID 91502233

IUPAC[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate
SMILESCOc1ccc(COCCC=CC(OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]2CCO)cc1
InChIInChI=1S/C27H34O7/c1-27(2)33-24(16-17-28)25(34-27)23(32-26(29)21-9-5-4-6-10-21)11-7-8-18-31-19-20-12-14-22(30-3)15-13-20/h4-7,9-15,23-25,28H,8,16-19H2,1-3H3/t23?,24-,25+/m0/s1
InChIKeyFZBJAVGWICATBN-NCPLZGKYSA-N
MW470.56 g/mol
LogP4.29
Rot. Bonds12

About [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate

[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate (PubChem CID 91502233) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate.

Molecular Properties

Compound Name[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate
PubChem CID91502233
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Name[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate
SMILESCOc1ccc(COCCC=CC(OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]2CCO)cc1
InChIInChI=1S/C27H34O7/c1-27(2)33-24(16-17-28)25(34-27)23(32-26(29)21-9-5-4-6-10-21)11-7-8-18-31-19-20-12-14-22(30-3)15-13-20/h4-7,9-15,23-25,28H,8,16-19H2,1-3H3/t23?,24-,25+/m0/s1
InChIKeyFZBJAVGWICATBN-NCPLZGKYSA-N
XLogP4.29
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
CID 89025028
[1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
CID 91583617
[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 58304829
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol;[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate;(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-yn-1-ol
CID 161406405
[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91513318
[(E,2R,4S,5S)-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxonon-6-en-2-yl] benzoate
CID 45103013
2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
CID 71100302
[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91491485
[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 162131182
[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 71273318
[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 59466685
[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 91461022

Frequently Asked Questions

What is the IUPAC name of [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate?
The IUPAC name of [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate (CID 91502233) is [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate.
What is the SMILES notation for [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate?
The canonical SMILES for [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate is COc1ccc(COCCC=CC(OC(=O)c2ccccc2)[C@H]2OC(C)(C)O[C@H]2CCO)cc1.
What is the InChIKey of [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate?
The InChIKey is FZBJAVGWICATBN-NCPLZGKYSA-N. The full InChI is InChI=1S/C27H34O7/c1-27(2)33-24(16-17-28)25(34-27)23(32-26(29)21-9-5-4-6-10-21)11-7-8-18-31-19-20-12-14-22(30-3)15-13-20/h4-7,9-15,23-25,28H,8,16-19H2,1-3H3/t23?,24-,25+/m0/s1.
What are the key properties of [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate?
[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate has a molecular weight of 470.56 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate is sourced from PubChem (CID 91502233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).