[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate

C27H30O4 — CID 10971817

IUPAC[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O4/c1-3-26(31-21(2)28)25(29)19-20-30-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-26,29H,3,19-20H2,1-2H3/t25-,26+/m0/s1
InChIKeyPUTBFGJJQVLQJC-IZZNHLLZSA-N
MW418.53 g/mol
LogP5.09
Rot. Bonds10

About [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate

[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate (PubChem CID 10971817) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate
PubChem CID10971817
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O4/c1-3-26(31-21(2)28)25(29)19-20-30-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-26,29H,3,19-20H2,1-2H3/t25-,26+/m0/s1
InChIKeyPUTBFGJJQVLQJC-IZZNHLLZSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate (CID 10971817) is [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate is CC[C@@H](OC(C)=O)[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate?
The InChIKey is PUTBFGJJQVLQJC-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H30O4/c1-3-26(31-21(2)28)25(29)19-20-30-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-26,29H,3,19-20H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate?
[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate is sourced from PubChem (CID 10971817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).