[(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate

C18H26O5 — CID 10860243

IUPAC[(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate
SMILESC/C=C\C[C@@H]1O[C@@H]2C[C@@H]3OCC=C(C)[C@H]3O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C18H26O5/c1-4-5-6-13-14(21-12(3)19)9-16-15(22-13)10-17-18(23-16)11(2)7-8-20-17/h4-5,7,13-18H,6,8-10H2,1-3H3/b5-4-/t13-,14+,15+,16-,17-,18+/m0/s1
InChIKeyHBSNPJIQLZGKMM-USDRJLQHSA-N
MW322.40 g/mol
LogP2.54
Rot. Bonds3

About [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate

[(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate (PubChem CID 10860243) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate
PubChem CID10860243
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name[(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate
SMILESC/C=C\C[C@@H]1O[C@@H]2C[C@@H]3OCC=C(C)[C@H]3O[C@H]2C[C@H]1OC(C)=O
InChIInChI=1S/C18H26O5/c1-4-5-6-13-14(21-12(3)19)9-16-15(22-13)10-17-18(23-16)11(2)7-8-20-17/h4-5,7,13-18H,6,8-10H2,1-3H3/b5-4-/t13-,14+,15+,16-,17-,18+/m0/s1
InChIKeyHBSNPJIQLZGKMM-USDRJLQHSA-N
XLogP2.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate?
The IUPAC name of [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate (CID 10860243) is [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate?
The canonical SMILES for [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate is C/C=C\C[C@@H]1O[C@@H]2C[C@@H]3OCC=C(C)[C@H]3O[C@H]2C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate?
The InChIKey is HBSNPJIQLZGKMM-USDRJLQHSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-5-6-13-14(21-12(3)19)9-16-15(22-13)10-17-18(23-16)11(2)7-8-20-17/h4-5,7,13-18H,6,8-10H2,1-3H3/b5-4-/t13-,14+,15+,16-,17-,18+/m0/s1.
What are the key properties of [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate?
[(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate has a molecular weight of 322.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6S,8R,10S)-6-[(Z)-but-2-enyl]-14-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradec-13-en-5-yl] acetate is sourced from PubChem (CID 10860243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).