[(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol

C22H31NO7 — CID 16752925

IUPAC[(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1CC(CO)ON1Cc1ccccc1
InChIInChI=1S/C22H31NO7/c1-21(2)26-17-16(25-20-19(18(17)27-21)28-22(3,4)29-20)15-10-14(12-24)30-23(15)11-13-8-6-5-7-9-13/h5-9,14-20,24H,10-12H2,1-4H3/t14?,15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyZUJQCFXKCOOQDW-MXHUQLJLSA-N
MW421.49 g/mol
LogP1.95
Rot. Bonds4

About [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol

[(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol (PubChem CID 16752925) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol.

Molecular Properties

Compound Name[(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol
PubChem CID16752925
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name[(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1CC(CO)ON1Cc1ccccc1
InChIInChI=1S/C22H31NO7/c1-21(2)26-17-16(25-20-19(18(17)27-21)28-22(3,4)29-20)15-10-14(12-24)30-23(15)11-13-8-6-5-7-9-13/h5-9,14-20,24H,10-12H2,1-4H3/t14?,15-,16-,17+,18+,19-,20-/m1/s1
InChIKeyZUJQCFXKCOOQDW-MXHUQLJLSA-N
XLogP1.95
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol?
The IUPAC name of [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol (CID 16752925) is [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol.
What is the SMILES notation for [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol?
The canonical SMILES for [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1CC(CO)ON1Cc1ccccc1.
What is the InChIKey of [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol?
The InChIKey is ZUJQCFXKCOOQDW-MXHUQLJLSA-N. The full InChI is InChI=1S/C22H31NO7/c1-21(2)26-17-16(25-20-19(18(17)27-21)28-22(3,4)29-20)15-10-14(12-24)30-23(15)11-13-8-6-5-7-9-13/h5-9,14-20,24H,10-12H2,1-4H3/t14?,15-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol?
[(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol has a molecular weight of 421.49 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]methanol is sourced from PubChem (CID 16752925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).