[(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate

C47H51NO11 — CID 134837079

IUPAC[(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](c2c([C@@H]3OC(C)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)[nH]c3ccccc23)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C47H51NO11/c1-28-40(52-25-33-17-9-6-10-18-33)44(53-26-34-19-11-7-12-20-34)45(54-27-35-21-13-8-14-22-35)43(56-28)39-38(36-23-15-16-24-37(36)48-39)42-47(59-32(5)51)46(58-31(4)50)41(29(2)55-42)57-30(3)49/h6-24,28-29,40-48H,25-27H2,1-5H3/t28?,29?,40-,41-,42-,43+,44?,45?,46?,47?/m1/s1
InChIKeyYWJIFMLZFDJJJM-GHIHJEAXSA-N
MW805.92 g/mol
LogP7.64
Rot. Bonds14

About [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate

[(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate (PubChem CID 134837079) has the molecular formula C47H51NO11 and a molecular weight of 805.92 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate
PubChem CID134837079
Molecular FormulaC47H51NO11
Molecular Weight805.92 g/mol
Exact Mass805.35
IUPAC Name[(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](c2c([C@@H]3OC(C)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)[nH]c3ccccc23)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C47H51NO11/c1-28-40(52-25-33-17-9-6-10-18-33)44(53-26-34-19-11-7-12-20-34)45(54-27-35-21-13-8-14-22-35)43(56-28)39-38(36-23-15-16-24-37(36)48-39)42-47(59-32(5)51)46(58-31(4)50)41(29(2)55-42)57-30(3)49/h6-24,28-29,40-48H,25-27H2,1-5H3/t28?,29?,40-,41-,42-,43+,44?,45?,46?,47?/m1/s1
InChIKeyYWJIFMLZFDJJJM-GHIHJEAXSA-N
XLogP7.64
TPSA140.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.92
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate (CID 134837079) is [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@@H](c2c([C@@H]3OC(C)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)[nH]c3ccccc23)OC(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate?
The InChIKey is YWJIFMLZFDJJJM-GHIHJEAXSA-N. The full InChI is InChI=1S/C47H51NO11/c1-28-40(52-25-33-17-9-6-10-18-33)44(53-26-34-19-11-7-12-20-34)45(54-27-35-21-13-8-14-22-35)43(56-28)39-38(36-23-15-16-24-37(36)48-39)42-47(59-32(5)51)46(58-31(4)50)41(29(2)55-42)57-30(3)49/h6-24,28-29,40-48H,25-27H2,1-5H3/t28?,29?,40-,41-,42-,43+,44?,45?,46?,47?/m1/s1.
What are the key properties of [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate?
[(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate has a molecular weight of 805.92 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate is sourced from PubChem (CID 134837079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).