ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate

C20H34O4 — CID 101453206

IUPACethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1
InChIInChI=1S/C20H34O4/c1-8-16(13-18(21)22-9-2)17-14-20(7,12-10-11-15(3)4)24-19(5,6)23-17/h8,11,16-17H,1,9-10,12-14H2,2-7H3/t16-,17-,20+/m1/s1
InChIKeyOGXNYNPYUMWIQK-HLIPFELVSA-N
MW338.49 g/mol
LogP4.79
Rot. Bonds8

About ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate

ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate (PubChem CID 101453206) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate
PubChem CID101453206
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Nameethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1
InChIInChI=1S/C20H34O4/c1-8-16(13-18(21)22-9-2)17-14-20(7,12-10-11-15(3)4)24-19(5,6)23-17/h8,11,16-17H,1,9-10,12-14H2,2-7H3/t16-,17-,20+/m1/s1
InChIKeyOGXNYNPYUMWIQK-HLIPFELVSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate?
The IUPAC name of ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate (CID 101453206) is ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate is C=C[C@H](CC(=O)OCC)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate?
The InChIKey is OGXNYNPYUMWIQK-HLIPFELVSA-N. The full InChI is InChI=1S/C20H34O4/c1-8-16(13-18(21)22-9-2)17-14-20(7,12-10-11-15(3)4)24-19(5,6)23-17/h8,11,16-17H,1,9-10,12-14H2,2-7H3/t16-,17-,20+/m1/s1.
What are the key properties of ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate?
ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate has a molecular weight of 338.49 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]pent-4-enoate is sourced from PubChem (CID 101453206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).