[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate

C19H26O5 — CID 170134968

IUPAC[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate
SMILESC=CC[C@@H]1C[C@]2(OC(C)=O)C[C@H](OC(C)=O)O[C@@]23C[C@H]2C[C@H]2C[C@H]13
InChIInChI=1S/C19H26O5/c1-4-5-13-8-18(23-12(3)21)10-17(22-11(2)20)24-19(18)9-15-6-14(15)7-16(13)19/h4,13-17H,1,5-10H2,2-3H3/t13-,14+,15-,16-,17-,18+,19-/m1/s1
InChIKeyUWNGFGRKZPQQAD-PPXQIISCSA-N
MW334.41 g/mol
LogP2.98
Rot. Bonds4

About [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate

[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate (PubChem CID 170134968) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate
PubChem CID170134968
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate
SMILESC=CC[C@@H]1C[C@]2(OC(C)=O)C[C@H](OC(C)=O)O[C@@]23C[C@H]2C[C@H]2C[C@H]13
InChIInChI=1S/C19H26O5/c1-4-5-13-8-18(23-12(3)21)10-17(22-11(2)20)24-19(18)9-15-6-14(15)7-16(13)19/h4,13-17H,1,5-10H2,2-3H3/t13-,14+,15-,16-,17-,18+,19-/m1/s1
InChIKeyUWNGFGRKZPQQAD-PPXQIISCSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate?
The IUPAC name of [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate (CID 170134968) is [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate?
The canonical SMILES for [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate is C=CC[C@@H]1C[C@]2(OC(C)=O)C[C@H](OC(C)=O)O[C@@]23C[C@H]2C[C@H]2C[C@H]13.
What is the InChIKey of [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate?
The InChIKey is UWNGFGRKZPQQAD-PPXQIISCSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-5-13-8-18(23-12(3)21)10-17(22-11(2)20)24-19(18)9-15-6-14(15)7-16(13)19/h4,13-17H,1,5-10H2,2-3H3/t13-,14+,15-,16-,17-,18+,19-/m1/s1.
What are the key properties of [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate?
[(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate has a molecular weight of 334.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7R,8R,10S,12R)-5-acetyloxy-7-prop-2-enyl-2-oxatetracyclo[6.5.0.01,5.010,12]tridecan-3-yl] acetate is sourced from PubChem (CID 170134968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).