[(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate

C20H34O4 — CID 134427490

IUPAC[(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@](C)(OC(C)=O)/C(C)=C(\C)CC)O1
InChIInChI=1S/C20H34O4/c1-10-13(4)14(5)20(9,24-15(6)21)18-19(7,8)16(11-2)22-17(12-3)23-18/h12,16-18H,3,10-11H2,1-2,4-9H3/b14-13+/t16-,17?,18+,20+/m0/s1
InChIKeyKBXPHFFEVKDTML-YUWPLBSESA-N
MW338.49 g/mol
LogP4.79
Rot. Bonds6

About [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate

[(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate (PubChem CID 134427490) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate
PubChem CID134427490
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@](C)(OC(C)=O)/C(C)=C(\C)CC)O1
InChIInChI=1S/C20H34O4/c1-10-13(4)14(5)20(9,24-15(6)21)18-19(7,8)16(11-2)22-17(12-3)23-18/h12,16-18H,3,10-11H2,1-2,4-9H3/b14-13+/t16-,17?,18+,20+/m0/s1
InChIKeyKBXPHFFEVKDTML-YUWPLBSESA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-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 [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate?
The IUPAC name of [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate (CID 134427490) is [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate is C=CC1O[C@@H](CC)C(C)(C)[C@H]([C@](C)(OC(C)=O)/C(C)=C(\C)CC)O1.
What is the InChIKey of [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate?
The InChIKey is KBXPHFFEVKDTML-YUWPLBSESA-N. The full InChI is InChI=1S/C20H34O4/c1-10-13(4)14(5)20(9,24-15(6)21)18-19(7,8)16(11-2)22-17(12-3)23-18/h12,16-18H,3,10-11H2,1-2,4-9H3/b14-13+/t16-,17?,18+,20+/m0/s1.
What are the key properties of [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate?
[(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate has a molecular weight of 338.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-2-[(4R,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] acetate is sourced from PubChem (CID 134427490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).