[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

C25H29NO8 — CID 11476955

IUPAC[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C25H29NO8/c1-3-14-7-9-15(10-8-14)11-16-12-26-17-5-4-6-18(20(16)17)33-24-23(29)22(28)21(27)19(34-24)13-32-25(30)31-2/h4-10,12,19,21-24,26-29H,3,11,13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyWFUNLRHPNPCKTF-PFKOEMKTSA-N
MW471.51 g/mol
LogP2.29
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (PubChem CID 11476955) has the molecular formula C25H29NO8 and a molecular weight of 471.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
PubChem CID11476955
Molecular FormulaC25H29NO8
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
InChIInChI=1S/C25H29NO8/c1-3-14-7-9-15(10-8-14)11-16-12-26-17-5-4-6-18(20(16)17)33-24-23(29)22(28)21(27)19(34-24)13-32-25(30)31-2/h4-10,12,19,21-24,26-29H,3,11,13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyWFUNLRHPNPCKTF-PFKOEMKTSA-N
XLogP2.29
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (CID 11476955) is [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is CCc1ccc(Cc2c[nH]c3cccc(O[C@@H]4O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The InChIKey is WFUNLRHPNPCKTF-PFKOEMKTSA-N. The full InChI is InChI=1S/C25H29NO8/c1-3-14-7-9-15(10-8-14)11-16-12-26-17-5-4-6-18(20(16)17)33-24-23(29)22(28)21(27)19(34-24)13-32-25(30)31-2/h4-10,12,19,21-24,26-29H,3,11,13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate has a molecular weight of 471.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 11476955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).