[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate

C32H34FNO12 — CID 155517359

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H34FNO12/c1-17(35)42-16-27-29(44-19(3)37)30(45-20(4)38)28(43-18(2)36)26(46-27)13-23(39)14-32(41)24-7-5-6-8-25(24)34(31(32)40)15-21-9-11-22(33)12-10-21/h5-12,26-30,41H,13-16H2,1-4H3/t26-,27+,28-,29+,30+,32?/m0/s1
InChIKeyWYBDDJCRTSJCLX-RIEUMJKJSA-N
MW643.62 g/mol
LogP2.04
Rot. Bonds11

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate (PubChem CID 155517359) has the molecular formula C32H34FNO12 and a molecular weight of 643.62 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate
PubChem CID155517359
Molecular FormulaC32H34FNO12
Molecular Weight643.62 g/mol
Exact Mass643.21
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H34FNO12/c1-17(35)42-16-27-29(44-19(3)37)30(45-20(4)38)28(43-18(2)36)26(46-27)13-23(39)14-32(41)24-7-5-6-8-25(24)34(31(32)40)15-21-9-11-22(33)12-10-21/h5-12,26-30,41H,13-16H2,1-4H3/t26-,27+,28-,29+,30+,32?/m0/s1
InChIKeyWYBDDJCRTSJCLX-RIEUMJKJSA-N
XLogP2.04
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate (CID 155517359) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
The InChIKey is WYBDDJCRTSJCLX-RIEUMJKJSA-N. The full InChI is InChI=1S/C32H34FNO12/c1-17(35)42-16-27-29(44-19(3)37)30(45-20(4)38)28(43-18(2)36)26(46-27)13-23(39)14-32(41)24-7-5-6-8-25(24)34(31(32)40)15-21-9-11-22(33)12-10-21/h5-12,26-30,41H,13-16H2,1-4H3/t26-,27+,28-,29+,30+,32?/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate has a molecular weight of 643.62 g/mol, XLogP of 2.04, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxoindol-3-yl]-2-oxopropyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155517359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).