benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate

C29H34FNO10 — CID 10769477

IUPACbenzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(=O)O[C@H]1[C@H](F)[C@@H](O[C@H](C)[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C29H34FNO10/c1-17(38-28-23(30)26(41-20(4)33)25(18(2)39-28)40-19(3)32)24(27(34)36-15-21-11-7-5-8-12-21)31-29(35)37-16-22-13-9-6-10-14-22/h5-14,17-18,23-26,28H,15-16H2,1-4H3,(H,31,35)/t17-,18+,23+,24+,25-,26+,28+/m1/s1
InChIKeyRTBSZHGWZJYYTJ-UGWFGHRHSA-N
MW575.59 g/mol
LogP3.38
Rot. Bonds11

About benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate

benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10769477) has the molecular formula C29H34FNO10 and a molecular weight of 575.59 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID10769477
Molecular FormulaC29H34FNO10
Molecular Weight575.59 g/mol
Exact Mass575.22
IUPAC Namebenzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(=O)O[C@H]1[C@H](F)[C@@H](O[C@H](C)[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C29H34FNO10/c1-17(38-28-23(30)26(41-20(4)33)25(18(2)39-28)40-19(3)32)24(27(34)36-15-21-11-7-5-8-12-21)31-29(35)37-16-22-13-9-6-10-14-22/h5-14,17-18,23-26,28H,15-16H2,1-4H3,(H,31,35)/t17-,18+,23+,24+,25-,26+,28+/m1/s1
InChIKeyRTBSZHGWZJYYTJ-UGWFGHRHSA-N
XLogP3.38
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate (CID 10769477) is benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate is CC(=O)O[C@H]1[C@H](F)[C@@H](O[C@H](C)[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is RTBSZHGWZJYYTJ-UGWFGHRHSA-N. The full InChI is InChI=1S/C29H34FNO10/c1-17(38-28-23(30)26(41-20(4)33)25(18(2)39-28)40-19(3)32)24(27(34)36-15-21-11-7-5-8-12-21)31-29(35)37-16-22-13-9-6-10-14-22/h5-14,17-18,23-26,28H,15-16H2,1-4H3,(H,31,35)/t17-,18+,23+,24+,25-,26+,28+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 575.59 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methyloxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10769477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).