methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate

C16H20O10 — CID 11440178

IUPACmethyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O10/c1-7(17)23-12-6-11(16(21)22-5)13(24-8(2)18)15(26-10(4)20)14(12)25-9(3)19/h6,12-15H,1-5H3/t12-,13-,14+,15+/m0/s1
InChIKeyFMFTVFPCBWMIKB-BYNSBNAKSA-N
MW372.33 g/mol
LogP-0.17
Rot. Bonds5

About methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate

methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate (PubChem CID 11440178) has the molecular formula C16H20O10 and a molecular weight of 372.33 g/mol. Its IUPAC name is methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate
PubChem CID11440178
Molecular FormulaC16H20O10
Molecular Weight372.33 g/mol
Exact Mass372.11
IUPAC Namemethyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O10/c1-7(17)23-12-6-11(16(21)22-5)13(24-8(2)18)15(26-10(4)20)14(12)25-9(3)19/h6,12-15H,1-5H3/t12-,13-,14+,15+/m0/s1
InChIKeyFMFTVFPCBWMIKB-BYNSBNAKSA-N
XLogP-0.17
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate (CID 11440178) is methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate is COC(=O)C1=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate?
The InChIKey is FMFTVFPCBWMIKB-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H20O10/c1-7(17)23-12-6-11(16(21)22-5)13(24-8(2)18)15(26-10(4)20)14(12)25-9(3)19/h6,12-15H,1-5H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate?
methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate has a molecular weight of 372.33 g/mol, XLogP of -0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R,6S)-3,4,5,6-tetraacetyloxycyclohexene-1-carboxylate is sourced from PubChem (CID 11440178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).