[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate

C20H23NO7 — CID 50993150

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1ccc2ccc(C)cc21
InChIInChI=1S/C20H23NO7/c1-11-5-6-15-7-8-21(16(15)9-11)20-19(28-14(4)24)18(27-13(3)23)17(10-25-20)26-12(2)22/h5-9,17-20H,10H2,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyKMXKJMGRIUTGOX-IYWMVGAKSA-N
MW389.40 g/mol
LogP2.27
Rot. Bonds4

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate (PubChem CID 50993150) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
PubChem CID50993150
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1ccc2ccc(C)cc21
InChIInChI=1S/C20H23NO7/c1-11-5-6-15-7-8-21(16(15)9-11)20-19(28-14(4)24)18(27-13(3)23)17(10-25-20)26-12(2)22/h5-9,17-20H,10H2,1-4H3/t17-,18+,19-,20-/m1/s1
InChIKeyKMXKJMGRIUTGOX-IYWMVGAKSA-N
XLogP2.27
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(5-bromoindol-1-yl)oxan-3-yl] acetate
CID 23267754
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-methylanilino)oxan-3-yl] acetate
CID 23253956
2-oxo-2-[1-[(2S,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]indol-3-yl]acetic acid
CID 40580804
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxynaphthalen-2-yl]oxyoxan-3-yl] acetate
CID 44582320
[(3R,4R,5S)-4,5-diacetyloxy-6-(2-cyano-4-methylphenoxy)oxan-3-yl] acetate
CID 121300807
[(3S,4S,5R,6R)-6-(5-acetyl-2,3-dihydroindol-1-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 23267847
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate
CID 101065494
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[hydroxy(phenyl)methyl]-7-methylindol-1-yl]oxan-3-yl] acetate
CID 50993611
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate (CID 50993150) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1ccc2ccc(C)cc21.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate?
The InChIKey is KMXKJMGRIUTGOX-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H23NO7/c1-11-5-6-15-7-8-21(16(15)9-11)20-19(28-14(4)24)18(27-13(3)23)17(10-25-20)26-12(2)22/h5-9,17-20H,10H2,1-4H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate has a molecular weight of 389.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 50993150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).