ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum

C18H31MoO7- — CID 176917612

IUPACethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum
SMILESCCCCCCCC1O[C@@H]([CH-][C@H](O)C(=O)OCC)[C@H](C(=O)OCC)O1.[Mo]
InChIInChI=1S/C18H31O7.Mo/c1-4-7-8-9-10-11-15-24-14(12-13(19)17(20)22-5-2)16(25-15)18(21)23-6-3;/h12-16,19H,4-11H2,1-3H3;/q-1;/t13-,14-,15?,16+;/m0./s1
InChIKeyWLCWHXWLSPJDLV-GCLJAWKXSA-N
MW455.38 g/mol
LogP2.15
Rot. Bonds12

About ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum

ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum (PubChem CID 176917612) has the molecular formula C18H31MoO7- and a molecular weight of 455.38 g/mol. Its IUPAC name is ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum.

Molecular Properties

Compound Nameethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum
PubChem CID176917612
Molecular FormulaC18H31MoO7-
Molecular Weight455.38 g/mol
Exact Mass457.11
IUPAC Nameethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum
SMILESCCCCCCCC1O[C@@H]([CH-][C@H](O)C(=O)OCC)[C@H](C(=O)OCC)O1.[Mo]
InChIInChI=1S/C18H31O7.Mo/c1-4-7-8-9-10-11-15-24-14(12-13(19)17(20)22-5-2)16(25-15)18(21)23-6-3;/h12-16,19H,4-11H2,1-3H3;/q-1;/t13-,14-,15?,16+;/m0./s1
InChIKeyWLCWHXWLSPJDLV-GCLJAWKXSA-N
XLogP2.15
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
ethyl 4-hexyl-2-methyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 11834585
ethyl 3,5-diheptyloxolane-2-carboxylate
CID 18988253
ethyl 12-[2-(4-chlorobutyl)-5-octyl-1,3-dioxolan-4-yl]dodecanoate
CID 175480744
ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate
CID 14965783
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
ethyl (1R,2R,3S)-2-methyl-3-pentylcyclopropane-1-carboxylate
CID 140932694

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum?
The IUPAC name of ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum (CID 176917612) is ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum.
What is the SMILES notation for ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum?
The canonical SMILES for ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum is CCCCCCCC1O[C@@H]([CH-][C@H](O)C(=O)OCC)[C@H](C(=O)OCC)O1.[Mo].
What is the InChIKey of ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum?
The InChIKey is WLCWHXWLSPJDLV-GCLJAWKXSA-N. The full InChI is InChI=1S/C18H31O7.Mo/c1-4-7-8-9-10-11-15-24-14(12-13(19)17(20)22-5-2)16(25-15)18(21)23-6-3;/h12-16,19H,4-11H2,1-3H3;/q-1;/t13-,14-,15?,16+;/m0./s1.
What are the key properties of ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum?
ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum has a molecular weight of 455.38 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-[(2S)-3-ethoxy-2-hydroxy-3-oxopropyl]-2-heptyl-1,3-dioxolane-4-carboxylate;molybdenum is sourced from PubChem (CID 176917612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).