[(3R,6S)-3,4-diacetyloxy-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 acetate

C24H35FO13 — CID 154714441

IUPAC[(3R,6S)-3,4-diacetyloxy-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 acetate
SMILESCC(=O)OCC1O[C@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(F)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35FO13/c1-10(26)29-8-13-16(31-11(2)27)18(32-12(3)28)15(25)21(33-13)30-9-14-17-19(36-23(4,5)35-17)20-22(34-14)38-24(6,7)37-20/h13-22H,8-9H2,1-7H3/t13?,14?,15?,16-,17+,18?,19?,20?,21+,22-/m1/s1
InChIKeyKZYHTZPFGATWHH-QDTWTTOYSA-N
MW550.53 g/mol
LogP0.89
Rot. Bonds7

About [(3R,6S)-3,4-diacetyloxy-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 acetate

[(3R,6S)-3,4-diacetyloxy-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 acetate (PubChem CID 154714441) has the molecular formula C24H35FO13 and a molecular weight of 550.53 g/mol. Its IUPAC name is [(3R,6S)-3,4-diacetyloxy-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 acetate.

Molecular Properties

Compound Name[(3R,6S)-3,4-diacetyloxy-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 acetate
PubChem CID154714441
Molecular FormulaC24H35FO13
Molecular Weight550.53 g/mol
Exact Mass550.21
IUPAC Name[(3R,6S)-3,4-diacetyloxy-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 acetate
SMILESCC(=O)OCC1O[C@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(F)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H35FO13/c1-10(26)29-8-13-16(31-11(2)27)18(32-12(3)28)15(25)21(33-13)30-9-14-17-19(36-23(4,5)35-17)20-22(34-14)38-24(6,7)37-20/h13-22H,8-9H2,1-7H3/t13?,14?,15?,16-,17+,18?,19?,20?,21+,22-/m1/s1
InChIKeyKZYHTZPFGATWHH-QDTWTTOYSA-N
XLogP0.89
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 50.89
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-diacetyloxy-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 acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4-diacetyloxy-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 acetate?
The IUPAC name of [(3R,6S)-3,4-diacetyloxy-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 acetate (CID 154714441) is [(3R,6S)-3,4-diacetyloxy-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 acetate.
What is the SMILES notation for [(3R,6S)-3,4-diacetyloxy-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 acetate?
The canonical SMILES for [(3R,6S)-3,4-diacetyloxy-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 acetate is CC(=O)OCC1O[C@H](OCC2O[C@@H]3OC(C)(C)OC3C3OC(C)(C)O[C@@H]23)C(F)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6S)-3,4-diacetyloxy-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 acetate?
The InChIKey is KZYHTZPFGATWHH-QDTWTTOYSA-N. The full InChI is InChI=1S/C24H35FO13/c1-10(26)29-8-13-16(31-11(2)27)18(32-12(3)28)15(25)21(33-13)30-9-14-17-19(36-23(4,5)35-17)20-22(34-14)38-24(6,7)37-20/h13-22H,8-9H2,1-7H3/t13?,14?,15?,16-,17+,18?,19?,20?,21+,22-/m1/s1.
What are the key properties of [(3R,6S)-3,4-diacetyloxy-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 acetate?
[(3R,6S)-3,4-diacetyloxy-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 acetate has a molecular weight of 550.53 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3,4-diacetyloxy-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 acetate is sourced from PubChem (CID 154714441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).