[(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate

C21H32O8 — CID 70316803

IUPAC[(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate
SMILESCC(=O)OC1C[C@@H](C(C)(C)C)C23CC(=O)OC2OCC13[C@@H](O)C1OC[C@@H](C)[C@H]1O
InChIInChI=1S/C21H32O8/c1-10-8-26-16(15(10)24)17(25)21-9-27-18-20(21,7-14(23)29-18)12(19(3,4)5)6-13(21)28-11(2)22/h10,12-13,15-18,24-25H,6-9H2,1-5H3/t10-,12+,13?,15-,16?,17+,18?,20?,21?/m1/s1
InChIKeyQKLLHWIVPMRPTJ-LSKFFESDSA-N
MW412.48 g/mol
LogP1.02
Rot. Bonds3

About [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate

[(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate (PubChem CID 70316803) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate.

Molecular Properties

Compound Name[(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate
PubChem CID70316803
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name[(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate
SMILESCC(=O)OC1C[C@@H](C(C)(C)C)C23CC(=O)OC2OCC13[C@@H](O)C1OC[C@@H](C)[C@H]1O
InChIInChI=1S/C21H32O8/c1-10-8-26-16(15(10)24)17(25)21-9-27-18-20(21,7-14(23)29-18)12(19(3,4)5)6-13(21)28-11(2)22/h10,12-13,15-18,24-25H,6-9H2,1-5H3/t10-,12+,13?,15-,16?,17+,18?,20?,21?/m1/s1
InChIKeyQKLLHWIVPMRPTJ-LSKFFESDSA-N
XLogP1.02
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate?
The IUPAC name of [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate (CID 70316803) is [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate.
What is the SMILES notation for [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate?
The canonical SMILES for [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate is CC(=O)OC1C[C@@H](C(C)(C)C)C23CC(=O)OC2OCC13[C@@H](O)C1OC[C@@H](C)[C@H]1O.
What is the InChIKey of [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate?
The InChIKey is QKLLHWIVPMRPTJ-LSKFFESDSA-N. The full InChI is InChI=1S/C21H32O8/c1-10-8-26-16(15(10)24)17(25)21-9-27-18-20(21,7-14(23)29-18)12(19(3,4)5)6-13(21)28-11(2)22/h10,12-13,15-18,24-25H,6-9H2,1-5H3/t10-,12+,13?,15-,16?,17+,18?,20?,21?/m1/s1.
What are the key properties of [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate?
[(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate has a molecular weight of 412.48 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S)-11-tert-butyl-8-[(R)-hydroxy-[(3R,4R)-3-hydroxy-4-methyloxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate is sourced from PubChem (CID 70316803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).