tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate

C14H22O6 — CID 134931514

IUPACtert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1C[C@]2(C)O[C@@]3(C)[C@@H]1O[C@@H]3[C@H]2O
InChIInChI=1S/C14H22O6/c1-12(2,3)19-11(16)17-7-6-13(4)8(15)10-14(5,20-13)9(7)18-10/h7-10,15H,6H2,1-5H3/t7-,8+,9+,10+,13-,14-/m0/s1
InChIKeyLTXLXJNSSPBESB-FZXFYOPVSA-N
MW286.32 g/mol
LogP1.39
Rot. Bonds1

About tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate

tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate (PubChem CID 134931514) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate
PubChem CID134931514
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nametert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H]1C[C@]2(C)O[C@@]3(C)[C@@H]1O[C@@H]3[C@H]2O
InChIInChI=1S/C14H22O6/c1-12(2,3)19-11(16)17-7-6-13(4)8(15)10-14(5,20-13)9(7)18-10/h7-10,15H,6H2,1-5H3/t7-,8+,9+,10+,13-,14-/m0/s1
InChIKeyLTXLXJNSSPBESB-FZXFYOPVSA-N
XLogP1.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate with MolForge

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Related Compounds

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5-Hydroxymethyl-7-isopropoxy-6-oxa-bicyclo[3.2.2]nonane-1,8,9-triol
CID 24752824
[4-Hydroxy-8-(2-hydroxyethyl)-2-(hydroxymethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 44304716
alpha-D-Glucopyranoside, beta-D-fructofuranosyl, acetate 2-methylpropanoate
CID 44149120
3-d-Galactopyranosyl-d-fructo-furanose
CID 129720455
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 11058419
(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
CID 11207339
[(1R,3S,4S,6S,8S,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate
CID 11414555
(1R)-1-[(2S,5R)-5-[(2S,5S,9R)-2,9-dimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-2-methyloxolan-2-yl]ethane-1,2-diol
CID 14166354
(2R,4aR,6S,7R,9aS)-6-(3-hydroxypropyl)-2,7-dimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol
CID 16071572
(2R,3S,4S,5R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
CID 91545733
(4S)-4-[(2R,3aR,6R,7aR)-6-hydroxy-2,5,5,7a-tetramethyl-3,3a,6,7-tetrahydrofuro[3,2-b]pyran-2-yl]-1,3-dioxolan-2-one
CID 101254613

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate?
The IUPAC name of tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate (CID 134931514) is tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate.
What is the SMILES notation for tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate?
The canonical SMILES for tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1C[C@]2(C)O[C@@]3(C)[C@@H]1O[C@@H]3[C@H]2O.
What is the InChIKey of tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate?
The InChIKey is LTXLXJNSSPBESB-FZXFYOPVSA-N. The full InChI is InChI=1S/C14H22O6/c1-12(2,3)19-11(16)17-7-6-13(4)8(15)10-14(5,20-13)9(7)18-10/h7-10,15H,6H2,1-5H3/t7-,8+,9+,10+,13-,14-/m0/s1.
What are the key properties of tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate?
tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate has a molecular weight of 286.32 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate is sourced from PubChem (CID 134931514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).