[(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C30H28ClNO7 — CID 56843367

IUPAC[(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](Cl)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C30H28ClNO7/c1-19(33)38-26-24(18-36-16-20-10-4-2-5-11-20)39-28(31)25(27(26)37-17-21-12-6-3-7-13-21)32-29(34)22-14-8-9-15-23(22)30(32)35/h2-15,24-28H,16-18H2,1H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeyFOQZYFTUNIUXCP-JQPIIJRMSA-N
MW550.01 g/mol
LogP4.35
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 56843367) has the molecular formula C30H28ClNO7 and a molecular weight of 550.01 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID56843367
Molecular FormulaC30H28ClNO7
Molecular Weight550.01 g/mol
Exact Mass549.16
IUPAC Name[(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](Cl)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C30H28ClNO7/c1-19(33)38-26-24(18-36-16-20-10-4-2-5-11-20)39-28(31)25(27(26)37-17-21-12-6-3-7-13-21)32-29(34)22-14-8-9-15-23(22)30(32)35/h2-15,24-28H,16-18H2,1H3/t24-,25-,26-,27-,28-/m1/s1
InChIKeyFOQZYFTUNIUXCP-JQPIIJRMSA-N
XLogP4.35
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.01
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 56843367) is [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H](Cl)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is FOQZYFTUNIUXCP-JQPIIJRMSA-N. The full InChI is InChI=1S/C30H28ClNO7/c1-19(33)38-26-24(18-36-16-20-10-4-2-5-11-20)39-28(31)25(27(26)37-17-21-12-6-3-7-13-21)32-29(34)22-14-8-9-15-23(22)30(32)35/h2-15,24-28H,16-18H2,1H3/t24-,25-,26-,27-,28-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 550.01 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 56843367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).