[(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate

C39H41FO13 — CID 154714440

IUPAC[(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3F)O[C@@H]2O1
InChIInChI=1S/C39H41FO13/c1-38(2)50-29-26(47-37-32(31(29)51-38)52-39(3,4)53-37)21-45-36-27(40)30(49-35(43)24-18-12-7-13-19-24)28(48-34(42)23-16-10-6-11-17-23)25(46-36)20-44-33(41)22-14-8-5-9-15-22/h5-19,25-32,36-37H,20-21H2,1-4H3/t25?,26?,27?,28-,29+,30?,31?,32?,36+,37-/m1/s1
InChIKeyWBIMXRRGOUOMNJ-DKOBUTNHSA-N
MW736.74 g/mol
LogP4.77
Rot. Bonds10

About [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate

[(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 154714440) has the molecular formula C39H41FO13 and a molecular weight of 736.74 g/mol. Its IUPAC name is [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate
PubChem CID154714440
Molecular FormulaC39H41FO13
Molecular Weight736.74 g/mol
Exact Mass736.25
IUPAC Name[(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3F)O[C@@H]2O1
InChIInChI=1S/C39H41FO13/c1-38(2)50-29-26(47-37-32(31(29)51-38)52-39(3,4)53-37)21-45-36-27(40)30(49-35(43)24-18-12-7-13-19-24)28(48-34(42)23-16-10-6-11-17-23)25(46-36)20-44-33(41)22-14-8-5-9-15-22/h5-19,25-32,36-37H,20-21H2,1-4H3/t25?,26?,27?,28-,29+,30?,31?,32?,36+,37-/m1/s1
InChIKeyWBIMXRRGOUOMNJ-DKOBUTNHSA-N
XLogP4.77
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.74
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate (CID 154714440) is [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@H]3OC(COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3F)O[C@@H]2O1.
What is the InChIKey of [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate?
The InChIKey is WBIMXRRGOUOMNJ-DKOBUTNHSA-N. The full InChI is InChI=1S/C39H41FO13/c1-38(2)50-29-26(47-37-32(31(29)51-38)52-39(3,4)53-37)21-45-36-27(40)30(49-35(43)24-18-12-7-13-19-24)28(48-34(42)23-16-10-6-11-17-23)25(46-36)20-44-33(41)22-14-8-5-9-15-22/h5-19,25-32,36-37H,20-21H2,1-4H3/t25?,26?,27?,28-,29+,30?,31?,32?,36+,37-/m1/s1.
What are the key properties of [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate?
[(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 736.74 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4-dibenzoyloxy-5-fluoro-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 154714440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).