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

C21H30O8 — CID 70317335

IUPAC[(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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)OC2OCC13CC1OC(=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C21H30O8/c1-10-16(24)12(28-17(10)25)7-20-9-26-18-21(20,8-15(23)29-18)13(19(3,4)5)6-14(20)27-11(2)22/h10,12-14,16,18,24H,6-9H2,1-5H3/t10-,12?,13-,14?,16+,18?,20?,21?/m0/s1
InChIKeyFLSBILDZKKBDQD-ONAOCPIYSA-N
MW410.46 g/mol
LogP1.57
Rot. Bonds3

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

[(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate (PubChem CID 70317335) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is [(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate
PubChem CID70317335
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name[(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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)OC2OCC13CC1OC(=O)[C@@H](C)[C@H]1O
InChIInChI=1S/C21H30O8/c1-10-16(24)12(28-17(10)25)7-20-9-26-18-21(20,8-15(23)29-18)13(19(3,4)5)6-14(20)27-11(2)22/h10,12-14,16,18,24H,6-9H2,1-5H3/t10-,12?,13-,14?,16+,18?,20?,21?/m0/s1
InChIKeyFLSBILDZKKBDQD-ONAOCPIYSA-N
XLogP1.57
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate (CID 70317335) is [(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-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)OC2OCC13CC1OC(=O)[C@@H](C)[C@H]1O.
What is the InChIKey of [(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate?
The InChIKey is FLSBILDZKKBDQD-ONAOCPIYSA-N. The full InChI is InChI=1S/C21H30O8/c1-10-16(24)12(28-17(10)25)7-20-9-26-18-21(20,8-15(23)29-18)13(19(3,4)5)6-14(20)27-11(2)22/h10,12-14,16,18,24H,6-9H2,1-5H3/t10-,12?,13-,14?,16+,18?,20?,21?/m0/s1.
What are the key properties of [(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate?
[(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate has a molecular weight of 410.46 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S)-11-tert-butyl-8-[[(3R,4S)-3-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-oxo-4,6-dioxatricyclo[6.3.0.01,5]undecan-9-yl] acetate is sourced from PubChem (CID 70317335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).