(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate

C22H30O8 — CID 58627400

IUPAC(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
SMILESC=CCCCOC1OC(COC(C)=O)C(O)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C22H30O8/c1-4-5-9-12-26-22-21(29-16(3)24)20(28-13-17-10-7-6-8-11-17)19(25)18(30-22)14-27-15(2)23/h4,6-8,10-11,18-22,25H,1,5,9,12-14H2,2-3H3
InChIKeyDCPMRAHCONTFJD-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.14
Rot. Bonds11

About (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate

(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate (PubChem CID 58627400) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
PubChem CID58627400
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
SMILESC=CCCCOC1OC(COC(C)=O)C(O)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C22H30O8/c1-4-5-9-12-26-22-21(29-16(3)24)20(28-13-17-10-7-6-8-11-17)19(25)18(30-22)14-27-15(2)23/h4,6-8,10-11,18-22,25H,1,5,9,12-14H2,2-3H3
InChIKeyDCPMRAHCONTFJD-UHFFFAOYSA-N
XLogP2.14
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101146005
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 100933609
[(2R,3S,4R,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-pent-4-enoxy-5-(phenylmethoxycarbonylamino)oxan-4-yl] acetate
CID 11407582
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
CID 172642128
[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
CID 162251399
methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate
CID 101228849
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[(2R,3R,4S,5R,6R)-6-pent-4-enoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101205999
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate (CID 58627400) is (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate is C=CCCCOC1OC(COC(C)=O)C(O)C(OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate?
The InChIKey is DCPMRAHCONTFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-4-5-9-12-26-22-21(29-16(3)24)20(28-13-17-10-7-6-8-11-17)19(25)18(30-22)14-27-15(2)23/h4,6-8,10-11,18-22,25H,1,5,9,12-14H2,2-3H3.
What are the key properties of (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate?
(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate has a molecular weight of 422.47 g/mol, XLogP of 2.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 58627400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).