methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate

C18H28O8 — CID 57256972

IUPACmethyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate
SMILESCOC(=O)CCCC(CC(OC(C)=O)C1OCCCC1C=O)OC(C)=O
InChIInChI=1S/C18H28O8/c1-12(20)25-15(7-4-8-17(22)23-3)10-16(26-13(2)21)18-14(11-19)6-5-9-24-18/h11,14-16,18H,4-10H2,1-3H3
InChIKeyOMRNJCMOZQUXSV-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.58
Rot. Bonds10

About methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate

methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate (PubChem CID 57256972) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate.

Molecular Properties

Compound Namemethyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate
PubChem CID57256972
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Namemethyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate
SMILESCOC(=O)CCCC(CC(OC(C)=O)C1OCCCC1C=O)OC(C)=O
InChIInChI=1S/C18H28O8/c1-12(20)25-15(7-4-8-17(22)23-3)10-16(26-13(2)21)18-14(11-19)6-5-9-24-18/h11,14-16,18H,4-10H2,1-3H3
InChIKeyOMRNJCMOZQUXSV-UHFFFAOYSA-N
XLogP1.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
[3,4,5-Triacetyloxy-6-(3-oxopropyl)oxan-2-yl]methyl acetate
CID 72240758
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
CID 118053820
2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
CID 151461850
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 11003269
dimethyl 2-[(2S,3S,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 10938979
methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
CID 11024000
dimethyl 2-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 11059138
[(2R,3S,4R,5R)-4,5-diacetyloxy-6-oxo-3-[[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]oxan-2-yl]methyl acetate
CID 15726361
ethyl (2S)-2-cyano-2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetate
CID 24897132
dimethyl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 101187464

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate?
The IUPAC name of methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate (CID 57256972) is methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate.
What is the SMILES notation for methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate?
The canonical SMILES for methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate is COC(=O)CCCC(CC(OC(C)=O)C1OCCCC1C=O)OC(C)=O.
What is the InChIKey of methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate?
The InChIKey is OMRNJCMOZQUXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8/c1-12(20)25-15(7-4-8-17(22)23-3)10-16(26-13(2)21)18-14(11-19)6-5-9-24-18/h11,14-16,18H,4-10H2,1-3H3.
What are the key properties of methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate?
methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate has a molecular weight of 372.41 g/mol, XLogP of 1.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate is sourced from PubChem (CID 57256972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).