[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate

C26H29NO8 — CID 66561282

IUPAC[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3
InChIInChI=1S/C26H29NO8/c1-5-6-23(28)32-11-17-18-12-35-27-25(18)16-10-20-19(33-13-34-20)9-15(16)24(17)14-7-21(29-2)26(31-4)22(8-14)30-3/h7-10,17-18,24H,5-6,11-13H2,1-4H3/t17-,18-,24+/m0/s1
InChIKeyUASYUUCGXADMJL-LLJLJFOGSA-N
MW483.52 g/mol
LogP3.90
Rot. Bonds8

About [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate

[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate (PubChem CID 66561282) has the molecular formula C26H29NO8 and a molecular weight of 483.52 g/mol. Its IUPAC name is [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate.

Molecular Properties

Compound Name[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate
PubChem CID66561282
Molecular FormulaC26H29NO8
Molecular Weight483.52 g/mol
Exact Mass483.19
IUPAC Name[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3
InChIInChI=1S/C26H29NO8/c1-5-6-23(28)32-11-17-18-12-35-27-25(18)16-10-20-19(33-13-34-20)9-15(16)24(17)14-7-21(29-2)26(31-4)22(8-14)30-3/h7-10,17-18,24H,5-6,11-13H2,1-4H3/t17-,18-,24+/m0/s1
InChIKeyUASYUUCGXADMJL-LLJLJFOGSA-N
XLogP3.90
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate?
The IUPAC name of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate (CID 66561282) is [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate.
What is the SMILES notation for [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate?
The canonical SMILES for [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate is CCCC(=O)OC[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3.
What is the InChIKey of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate?
The InChIKey is UASYUUCGXADMJL-LLJLJFOGSA-N. The full InChI is InChI=1S/C26H29NO8/c1-5-6-23(28)32-11-17-18-12-35-27-25(18)16-10-20-19(33-13-34-20)9-15(16)24(17)14-7-21(29-2)26(31-4)22(8-14)30-3/h7-10,17-18,24H,5-6,11-13H2,1-4H3/t17-,18-,24+/m0/s1.
What are the key properties of [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate?
[(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate has a molecular weight of 483.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R)-5-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazol-4-yl]methyl butanoate is sourced from PubChem (CID 66561282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).