methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate

C18H30O7 — CID 170616021

IUPACmethyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(CC2COC(C)(C)O2)CCCC(CCCOC(C)=O)O1
InChIInChI=1S/C18H30O7/c1-13(19)22-10-6-8-14-7-5-9-18(25-14,16(20)21-4)11-15-12-23-17(2,3)24-15/h14-15H,5-12H2,1-4H3/t14?,15?,18-/m0/s1
InChIKeyCINSHNBQYVPGDE-JMLCCBQJSA-N
MW358.43 g/mol
LogP2.35
Rot. Bonds7

About methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate

methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate (PubChem CID 170616021) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate
PubChem CID170616021
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(CC2COC(C)(C)O2)CCCC(CCCOC(C)=O)O1
InChIInChI=1S/C18H30O7/c1-13(19)22-10-6-8-14-7-5-9-18(25-14,16(20)21-4)11-15-12-23-17(2,3)24-15/h14-15H,5-12H2,1-4H3/t14?,15?,18-/m0/s1
InChIKeyCINSHNBQYVPGDE-JMLCCBQJSA-N
XLogP2.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate with MolForge

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Related Compounds

(3aR,6S,7R,7aR)-6-ethyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047980
Methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 90788373
methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate
CID 162204280
1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 11097665
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
CID 53360796
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-one
CID 102392244
ethyl (3aR,4R,6S,7aR)-6-acetyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845414
ethyl 3-[(6R)-6-butyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxyoxan-2-yl]propanoate
CID 134974932
ethyl (2S,3R,4R)-4-cyclohexyl-2,8,8-trimethyl-6,10-dioxo-1,7,9-trioxaspiro[4.5]decane-3-carboxylate
CID 139050153
(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one
CID 11279683
(2S,4R,5S,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-4-methyloxane-2-carboxylic acid
CID 18604522

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate (CID 170616021) is methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate is COC(=O)[C@@]1(CC2COC(C)(C)O2)CCCC(CCCOC(C)=O)O1.
What is the InChIKey of methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate?
The InChIKey is CINSHNBQYVPGDE-JMLCCBQJSA-N. The full InChI is InChI=1S/C18H30O7/c1-13(19)22-10-6-8-14-7-5-9-18(25-14,16(20)21-4)11-15-12-23-17(2,3)24-15/h14-15H,5-12H2,1-4H3/t14?,15?,18-/m0/s1.
What are the key properties of methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate?
methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(3-acetyloxypropyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxane-2-carboxylate is sourced from PubChem (CID 170616021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).