methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate

C17H30O5 — CID 54285626

IUPACmethyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)[C@@](C)(OC)[C@@](C)(OC)[C@](C)(OC)C1(C)C
InChIInChI=1S/C17H30O5/c1-11-12(13(18)19-7)14(2,3)16(5,21-9)17(6,22-10)15(11,4)20-8/h1-10H3/t15-,16-,17-/m1/s1
InChIKeyRTWOOHFBWJQDLE-BRWVUGGUSA-N
MW314.42 g/mol
LogP2.73
Rot. Bonds4

About methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate

methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate (PubChem CID 54285626) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate
PubChem CID54285626
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namemethyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)[C@@](C)(OC)[C@@](C)(OC)[C@](C)(OC)C1(C)C
InChIInChI=1S/C17H30O5/c1-11-12(13(18)19-7)14(2,3)16(5,21-9)17(6,22-10)15(11,4)20-8/h1-10H3/t15-,16-,17-/m1/s1
InChIKeyRTWOOHFBWJQDLE-BRWVUGGUSA-N
XLogP2.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate (CID 54285626) is methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate is COC(=O)C1=C(C)[C@@](C)(OC)[C@@](C)(OC)[C@](C)(OC)C1(C)C.
What is the InChIKey of methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate?
The InChIKey is RTWOOHFBWJQDLE-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H30O5/c1-11-12(13(18)19-7)14(2,3)16(5,21-9)17(6,22-10)15(11,4)20-8/h1-10H3/t15-,16-,17-/m1/s1.
What are the key properties of methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate?
methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate has a molecular weight of 314.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R)-3,4,5-trimethoxy-2,3,4,5,6,6-hexamethylcyclohexene-1-carboxylate is sourced from PubChem (CID 54285626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).