[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C29H36O8 — CID 101146005

IUPAC[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESC=CCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H36O8/c1-4-5-12-17-32-29-28(35-19-24-15-10-7-11-16-24)27(36-22(3)31)26(25(37-29)20-33-21(2)30)34-18-23-13-8-6-9-14-23/h4,6-11,13-16,25-29H,1,5,12,17-20H2,2-3H3/t25-,26+,27+,28-,29-/m1/s1
InChIKeyJHYCWIQHKWDJCX-JYJZCUDQSA-N
MW512.60 g/mol
LogP4.36
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 101146005) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID101146005
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESC=CCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H36O8/c1-4-5-12-17-32-29-28(35-19-24-15-10-7-11-16-24)27(36-22(3)31)26(25(37-29)20-33-21(2)30)34-18-23-13-8-6-9-14-23/h4,6-11,13-16,25-29H,1,5,12,17-20H2,2-3H3/t25-,26+,27+,28-,29-/m1/s1
InChIKeyJHYCWIQHKWDJCX-JYJZCUDQSA-N
XLogP4.36
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
CID 58627400
[(2R,3R,4S,5R,6R)-6-pent-4-enoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101205999
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
(2R,3R,4S,5R,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10483847
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
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,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 86715435
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71490425

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 101146005) is [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is C=CCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is JHYCWIQHKWDJCX-JYJZCUDQSA-N. The full InChI is InChI=1S/C29H36O8/c1-4-5-12-17-32-29-28(35-19-24-15-10-7-11-16-24)27(36-22(3)31)26(25(37-29)20-33-21(2)30)34-18-23-13-8-6-9-14-23/h4,6-11,13-16,25-29H,1,5,12,17-20H2,2-3H3/t25-,26+,27+,28-,29-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 512.60 g/mol, XLogP of 4.36, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101146005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).