(2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C23H29NO9 — CID 124523939

IUPAC(2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)OCC3
InChIInChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22-,23-/m1/s1
InChIKeyXJZNMEMKZBFUIZ-FKXIVILXSA-N
MW463.48 g/mol
LogP0.73
Rot. Bonds6

About (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 124523939) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID124523939
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Name(2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)OCC3
InChIInChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22-,23-/m1/s1
InChIKeyXJZNMEMKZBFUIZ-FKXIVILXSA-N
XLogP0.73
TPSA158.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 124523939) is (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)OCC3.
What is the InChIKey of (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XJZNMEMKZBFUIZ-FKXIVILXSA-N. The full InChI is InChI=1S/C23H29NO9/c1-3-11-6-5-7-12-13-8-9-31-23(4-2,20(13)24-15(11)12)10-14(25)32-22-18(28)16(26)17(27)19(33-22)21(29)30/h5-7,16-19,22,24,26-28H,3-4,8-10H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,22-,23-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 463.48 g/mol, XLogP of 0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-6-[2-[(1R)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 124523939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).