methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate

C20H30O10 — CID 153149680

About methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate

methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate (PubChem CID 153149680) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate
• PubChem CID: 153149680
• Molecular Formula: C20H30O10
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.18
• IUPAC Name: methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate
• SMILES: C/C=C1/[C@H](OC2OC(CO)C(O)C(O)C2O)CC=C(C(=O)OC)[C@@]1(C)CC(=O)OC
• InChI: InChI=1S/C20H30O10/c1-5-10-12(29-19-17(25)16(24)15(23)13(9-21)30-19)7-6-11(18(26)28-4)20(10,2)8-14(22)27-3/h5-6,12-13,15-17,19,21,23-25H,7-9H2,1-4H3/b10-5-/t12-,13?,15?,16?,17?,19?,20+/m1/s1
• InChIKey: WAFPRAFEJGVMHD-NBGMBASKSA-N
• XLogP: -0.81
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate?

The IUPAC name of methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate (CID 153149680) is methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate.

What is the SMILES notation for methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate?

The canonical SMILES for methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate is C/C=C1/[C@H](OC2OC(CO)C(O)C(O)C2O)CC=C(C(=O)OC)[C@@]1(C)CC(=O)OC.

What is the InChIKey of methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate?

The InChIKey is WAFPRAFEJGVMHD-NBGMBASKSA-N. The full InChI is InChI=1S/C20H30O10/c1-5-10-12(29-19-17(25)16(24)15(23)13(9-21)30-19)7-6-11(18(26)28-4)20(10,2)8-14(22)27-3/h5-6,12-13,15-17,19,21,23-25H,7-9H2,1-4H3/b10-5-/t12-,13?,15?,16?,17?,19?,20+/m1/s1.

What are the key properties of methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate?

methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate has a molecular weight of 430.45 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5E,6S)-5-ethylidene-6-(2-methoxy-2-oxoethyl)-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate is sourced from PubChem (CID 153149680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).