[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate

C22H32O8 — CID 91513318

IUPAC[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
SMILESCOCO[C@H](C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O
InChIInChI=1S/C22H32O8/c1-15(24)17(27-14-26-4)10-11-18(28-21(25)16-8-6-5-7-9-16)20-19(12-13-23)29-22(2,3)30-20/h5-11,15,17-20,23-24H,12-14H2,1-4H3/t15-,17+,18?,19-,20+/m0/s1
InChIKeyCSOLCMACESEYHN-NTHMGXEOSA-N
MW424.49 g/mol
LogP2.04
Rot. Bonds11

About [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate

[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate (PubChem CID 91513318) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate.

Molecular Properties

Compound Name[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
PubChem CID91513318
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
SMILESCOCO[C@H](C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O
InChIInChI=1S/C22H32O8/c1-15(24)17(27-14-26-4)10-11-18(28-21(25)16-8-6-5-7-9-16)20-19(12-13-23)29-22(2,3)30-20/h5-11,15,17-20,23-24H,12-14H2,1-4H3/t15-,17+,18?,19-,20+/m0/s1
InChIKeyCSOLCMACESEYHN-NTHMGXEOSA-N
XLogP2.04
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 58304829
[(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyhex-2-enyl] benzoate
CID 91210329
[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate
CID 91502233
[(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate
CID 59466703
[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 71273318
[(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
[(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
2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid
CID 59466936
4-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-1-methylbenzimidazole-5-carboxylic acid
CID 59467150
2-[(4S,5S)-5-[(Z,4R)-1-methoxy-4,5-dimethylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58750428

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
The IUPAC name of [(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) is [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate.
What is the SMILES notation for [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
The canonical SMILES for [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate is COCO[C@H](C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O.
What is the InChIKey of [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
The InChIKey is CSOLCMACESEYHN-NTHMGXEOSA-N. The full InChI is InChI=1S/C22H32O8/c1-15(24)17(27-14-26-4)10-11-18(28-21(25)16-8-6-5-7-9-16)20-19(12-13-23)29-22(2,3)30-20/h5-11,15,17-20,23-24H,12-14H2,1-4H3/t15-,17+,18?,19-,20+/m0/s1.
What are the key properties of [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate?
[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate has a molecular weight of 424.49 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate is sourced from PubChem (CID 91513318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).