[3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate

C24H40O11 — CID 122546461

IUPAC[3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate
SMILESCCCCO[C@@H]1[C@@H]2OC3(OC)CC[C@H](CCO)O[C@@H]3[C@@H](OC(C)=O)[C@@H]2O[C@@H]1CC(O)COC(C)=O
InChIInChI=1S/C24H40O11/c1-5-6-11-30-19-18(12-16(28)13-31-14(2)26)34-20-21(19)35-24(29-4)9-7-17(8-10-25)33-23(24)22(20)32-15(3)27/h16-23,25,28H,5-13H2,1-4H3/t16?,17-,18-,19+,20-,21+,22+,23-,24?/m1/s1
InChIKeyOOBZYQVZNXWDIS-AXBBNJDXSA-N
MW504.57 g/mol
LogP0.86
Rot. Bonds12

About [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate

[3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate (PubChem CID 122546461) has the molecular formula C24H40O11 and a molecular weight of 504.57 g/mol. Its IUPAC name is [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate
PubChem CID122546461
Molecular FormulaC24H40O11
Molecular Weight504.57 g/mol
Exact Mass504.26
IUPAC Name[3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate
SMILESCCCCO[C@@H]1[C@@H]2OC3(OC)CC[C@H](CCO)O[C@@H]3[C@@H](OC(C)=O)[C@@H]2O[C@@H]1CC(O)COC(C)=O
InChIInChI=1S/C24H40O11/c1-5-6-11-30-19-18(12-16(28)13-31-14(2)26)34-20-21(19)35-24(29-4)9-7-17(8-10-25)33-23(24)22(20)32-15(3)27/h16-23,25,28H,5-13H2,1-4H3/t16?,17-,18-,19+,20-,21+,22+,23-,24?/m1/s1
InChIKeyOOBZYQVZNXWDIS-AXBBNJDXSA-N
XLogP0.86
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate?
The IUPAC name of [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate (CID 122546461) is [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate.
What is the SMILES notation for [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate?
The canonical SMILES for [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate is CCCCO[C@@H]1[C@@H]2OC3(OC)CC[C@H](CCO)O[C@@H]3[C@@H](OC(C)=O)[C@@H]2O[C@@H]1CC(O)COC(C)=O.
What is the InChIKey of [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate?
The InChIKey is OOBZYQVZNXWDIS-AXBBNJDXSA-N. The full InChI is InChI=1S/C24H40O11/c1-5-6-11-30-19-18(12-16(28)13-31-14(2)26)34-20-21(19)35-24(29-4)9-7-17(8-10-25)33-23(24)22(20)32-15(3)27/h16-23,25,28H,5-13H2,1-4H3/t16?,17-,18-,19+,20-,21+,22+,23-,24?/m1/s1.
What are the key properties of [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate?
[3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate has a molecular weight of 504.57 g/mol, XLogP of 0.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate is sourced from PubChem (CID 122546461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).