[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate

C26H25NO10S — CID 11060620

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([S@@](=O)c2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H25NO10S/c1-14(28)34-13-20-22(35-15(2)29)23(36-16(3)30)21(26(37-20)38(33)17-9-5-4-6-10-17)27-24(31)18-11-7-8-12-19(18)25(27)32/h4-12,20-23,26H,13H2,1-3H3/t20-,21-,22-,23-,26+,38+/m1/s1
InChIKeyLZFXXJHWCJDOLV-CKTCZREJSA-N
MW543.55 g/mol
LogP1.61
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate (PubChem CID 11060620) has the molecular formula C26H25NO10S and a molecular weight of 543.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate
PubChem CID11060620
Molecular FormulaC26H25NO10S
Molecular Weight543.55 g/mol
Exact Mass543.12
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([S@@](=O)c2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H25NO10S/c1-14(28)34-13-20-22(35-15(2)29)23(36-16(3)30)21(26(37-20)38(33)17-9-5-4-6-10-17)27-24(31)18-11-7-8-12-19(18)25(27)32/h4-12,20-23,26H,13H2,1-3H3/t20-,21-,22-,23-,26+,38+/m1/s1
InChIKeyLZFXXJHWCJDOLV-CKTCZREJSA-N
XLogP1.61
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate (CID 11060620) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([S@@](=O)c2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate?
The InChIKey is LZFXXJHWCJDOLV-CKTCZREJSA-N. The full InChI is InChI=1S/C26H25NO10S/c1-14(28)34-13-20-22(35-15(2)29)23(36-16(3)30)21(26(37-20)38(33)17-9-5-4-6-10-17)27-24(31)18-11-7-8-12-19(18)25(27)32/h4-12,20-23,26H,13H2,1-3H3/t20-,21-,22-,23-,26+,38+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate has a molecular weight of 543.55 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(S)-phenylsulfinyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11060620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).