methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate

C18H24O7 — CID 123560348

IUPACmethyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate
SMILESCOC(=O)CC(O)C(OCc1ccccc1)C1(OC(C)=O)CC1OC
InChIInChI=1S/C18H24O7/c1-12(19)25-18(10-15(18)22-2)17(14(20)9-16(21)23-3)24-11-13-7-5-4-6-8-13/h4-8,14-15,17,20H,9-11H2,1-3H3
InChIKeyLIYQXGXQEFDAOP-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.22
Rot. Bonds9

About methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate

methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate (PubChem CID 123560348) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate
PubChem CID123560348
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namemethyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate
SMILESCOC(=O)CC(O)C(OCc1ccccc1)C1(OC(C)=O)CC1OC
InChIInChI=1S/C18H24O7/c1-12(19)25-18(10-15(18)22-2)17(14(20)9-16(21)23-3)24-11-13-7-5-4-6-8-13/h4-8,14-15,17,20H,9-11H2,1-3H3
InChIKeyLIYQXGXQEFDAOP-UHFFFAOYSA-N
XLogP1.22
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163
methyl (3R,4R,5S,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074789
methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074785
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
methoxymethylbenzene;methyl acetate
CID 54330728
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate?
The IUPAC name of methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate (CID 123560348) is methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate?
The canonical SMILES for methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate is COC(=O)CC(O)C(OCc1ccccc1)C1(OC(C)=O)CC1OC.
What is the InChIKey of methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate?
The InChIKey is LIYQXGXQEFDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-12(19)25-18(10-15(18)22-2)17(14(20)9-16(21)23-3)24-11-13-7-5-4-6-8-13/h4-8,14-15,17,20H,9-11H2,1-3H3.
What are the key properties of methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate?
methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate has a molecular weight of 352.38 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetyloxy-2-methoxycyclopropyl)-3-hydroxy-4-phenylmethoxybutanoate is sourced from PubChem (CID 123560348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).