[(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate

C21H34O4 — CID 86575703

IUPAC[(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](O)[C@@]2(C)CC/C(C(C)C)=C\C=C(/C)CCC1O2
InChIInChI=1S/C21H34O4/c1-14(2)17-8-6-15(3)7-9-19-18(24-16(4)22)10-11-20(23)21(5,25-19)13-12-17/h6,8,14,18-20,23H,7,9-13H2,1-5H3/b15-6+,17-8+/t18-,19?,20+,21-/m1/s1
InChIKeyWBISCKUUNCFNRQ-JGXDDBSASA-N
MW350.50 g/mol
LogP4.32
Rot. Bonds2

About [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate

[(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate (PubChem CID 86575703) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate
PubChem CID86575703
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name[(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H](O)[C@@]2(C)CC/C(C(C)C)=C\C=C(/C)CCC1O2
InChIInChI=1S/C21H34O4/c1-14(2)17-8-6-15(3)7-9-19-18(24-16(4)22)10-11-20(23)21(5,25-19)13-12-17/h6,8,14,18-20,23H,7,9-13H2,1-5H3/b15-6+,17-8+/t18-,19?,20+,21-/m1/s1
InChIKeyWBISCKUUNCFNRQ-JGXDDBSASA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate?
The IUPAC name of [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate (CID 86575703) is [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate.
What is the SMILES notation for [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate?
The canonical SMILES for [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate is CC(=O)O[C@@H]1CC[C@H](O)[C@@]2(C)CC/C(C(C)C)=C\C=C(/C)CCC1O2.
What is the InChIKey of [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate?
The InChIKey is WBISCKUUNCFNRQ-JGXDDBSASA-N. The full InChI is InChI=1S/C21H34O4/c1-14(2)17-8-6-15(3)7-9-19-18(24-16(4)22)10-11-20(23)21(5,25-19)13-12-17/h6,8,14,18-20,23H,7,9-13H2,1-5H3/b15-6+,17-8+/t18-,19?,20+,21-/m1/s1.
What are the key properties of [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate?
[(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate has a molecular weight of 350.50 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate is sourced from PubChem (CID 86575703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).