[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate

C27H26ClNO10 — CID 50992594

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-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]1n1cc(C(O)c2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIInChI=1S/C27H26ClNO10/c1-13(30)37-22-11-34-27(26(39-15(3)32)25(22)38-14(2)31)29-10-17(23-18(28)5-4-6-19(23)29)24(33)16-7-8-20-21(9-16)36-12-35-20/h4-10,22,24-27,33H,11-12H2,1-3H3/t22-,24?,25+,26-,27-/m1/s1
InChIKeyHBKAHLVMWJGZBN-RJXUSAAPSA-N
MW559.96 g/mol
LogP3.43
Rot. Bonds6

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate (PubChem CID 50992594) has the molecular formula C27H26ClNO10 and a molecular weight of 559.96 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate
PubChem CID50992594
Molecular FormulaC27H26ClNO10
Molecular Weight559.96 g/mol
Exact Mass559.12
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-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]1n1cc(C(O)c2ccc3c(c2)OCO3)c2c(Cl)cccc21
InChIInChI=1S/C27H26ClNO10/c1-13(30)37-22-11-34-27(26(39-15(3)32)25(22)38-14(2)31)29-10-17(23-18(28)5-4-6-19(23)29)24(33)16-7-8-20-21(9-16)36-12-35-20/h4-10,22,24-27,33H,11-12H2,1-3H3/t22-,24?,25+,26-,27-/m1/s1
InChIKeyHBKAHLVMWJGZBN-RJXUSAAPSA-N
XLogP3.43
TPSA131.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.96
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(6-methylindol-1-yl)oxan-3-yl] acetate
CID 50993150
1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methanol
CID 61082005
1,3-benzodioxol-5-yl-(3,4-dichlorophenyl)methanol
CID 61082396
tert-butyl 3-(1,3-benzodioxol-5-yl)-4-chloroindazole-1-carboxylate
CID 155410842
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
1-(1,3-benzodioxol-5-yl)-2-(2,3-dichlorophenyl)ethanol
CID 107307427
1-(1,3-benzodioxol-5-yl)-1-methoxypropan-2-one
CID 14794258
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl-(2-methylthiophen-3-yl)methanol
CID 102829165
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate (CID 50992594) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-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]1n1cc(C(O)c2ccc3c(c2)OCO3)c2c(Cl)cccc21.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate?
The InChIKey is HBKAHLVMWJGZBN-RJXUSAAPSA-N. The full InChI is InChI=1S/C27H26ClNO10/c1-13(30)37-22-11-34-27(26(39-15(3)32)25(22)38-14(2)31)29-10-17(23-18(28)5-4-6-19(23)29)24(33)16-7-8-20-21(9-16)36-12-35-20/h4-10,22,24-27,33H,11-12H2,1-3H3/t22-,24?,25+,26-,27-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate has a molecular weight of 559.96 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[1,3-benzodioxol-5-yl(hydroxy)methyl]-4-chloroindol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 50992594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).