[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

C22H24O7 — CID 77050709

IUPAC[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
SMILESCOc1cc(C[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C22H24O7/c1-13(23)26-11-17-16(7-14-3-5-18(24)20(8-14)25-2)10-27-22(17)15-4-6-19-21(9-15)29-12-28-19/h3-6,8-9,16-17,22,24H,7,10-12H2,1-2H3/t16-,17-,22+/m0/s1
InChIKeyMJVCVFLQZLVCHG-PNLZDCPESA-N
MW400.43 g/mol
LogP3.24
Rot. Bonds6

About [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate (PubChem CID 77050709) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
PubChem CID77050709
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
SMILESCOc1cc(C[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]2COC(C)=O)ccc1O
InChIInChI=1S/C22H24O7/c1-13(23)26-11-17-16(7-14-3-5-18(24)20(8-14)25-2)10-27-22(17)15-4-6-19-21(9-15)29-12-28-19/h3-6,8-9,16-17,22,24H,7,10-12H2,1-2H3/t16-,17-,22+/m0/s1
InChIKeyMJVCVFLQZLVCHG-PNLZDCPESA-N
XLogP3.24
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11497321
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate
CID 102280073
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate
CID 102188497
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955391
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
CID 118609980
5-[(6R)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 163187665
5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 101389128
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate (CID 77050709) is [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate is COc1cc(C[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]2COC(C)=O)ccc1O.
What is the InChIKey of [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
The InChIKey is MJVCVFLQZLVCHG-PNLZDCPESA-N. The full InChI is InChI=1S/C22H24O7/c1-13(23)26-11-17-16(7-14-3-5-18(24)20(8-14)25-2)10-27-22(17)15-4-6-19-21(9-15)29-12-28-19/h3-6,8-9,16-17,22,24H,7,10-12H2,1-2H3/t16-,17-,22+/m0/s1.
What are the key properties of [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate?
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate has a molecular weight of 400.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate is sourced from PubChem (CID 77050709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).