[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate

C30H36O7 — CID 126595644

About [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate (PubChem CID 126595644) has the molecular formula C30H36O7 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
• PubChem CID: 126595644
• Molecular Formula: C30H36O7
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.25
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H36O7/c1-5-25-28(35-18(3)31)17(2)29(36-19(4)32)30(37-25)22-9-10-24(21-7-8-21)23(16-22)14-20-6-11-26-27(15-20)34-13-12-33-26/h6,9-11,15-17,21,25,28-30H,5,7-8,12-14H2,1-4H3/t17-,25+,28-,29+,30-/m0/s1
• InChIKey: MPQZVTPDVIJDTB-QLUZHBKISA-N
• XLogP: 5.28
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate (CID 126595644) is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate is CC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?

The InChIKey is MPQZVTPDVIJDTB-QLUZHBKISA-N. The full InChI is InChI=1S/C30H36O7/c1-5-25-28(35-18(3)31)17(2)29(36-19(4)32)30(37-25)22-9-10-24(21-7-8-21)23(16-22)14-20-6-11-26-27(15-20)34-13-12-33-26/h6,9-11,15-17,21,25,28-30H,5,7-8,12-14H2,1-4H3/t17-,25+,28-,29+,30-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate?

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate has a molecular weight of 508.61 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate is sourced from PubChem (CID 126595644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).