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

C21H36O4 — CID 101453209

IUPACethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate
SMILESC/C=C/[C@H](CC(=O)OCC)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1
InChIInChI=1S/C21H36O4/c1-8-11-17(14-19(22)23-9-2)18-15-21(7,13-10-12-16(3)4)25-20(5,6)24-18/h8,11-12,17-18H,9-10,13-15H2,1-7H3/b11-8+/t17-,18-,21+/m1/s1
InChIKeyYWODOJMYOXSGMV-DAUIRSDOSA-N
MW352.52 g/mol
LogP5.18
Rot. Bonds8

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

ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate (PubChem CID 101453209) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate
PubChem CID101453209
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Nameethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate
SMILESC/C=C/[C@H](CC(=O)OCC)[C@H]1C[C@](C)(CCC=C(C)C)OC(C)(C)O1
InChIInChI=1S/C21H36O4/c1-8-11-17(14-19(22)23-9-2)18-15-21(7,13-10-12-16(3)4)25-20(5,6)24-18/h8,11-12,17-18H,9-10,13-15H2,1-7H3/b11-8+/t17-,18-,21+/m1/s1
InChIKeyYWODOJMYOXSGMV-DAUIRSDOSA-N
XLogP5.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.18
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 (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate?
The IUPAC name of ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate (CID 101453209) is ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate.
What is the SMILES notation for ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate?
The canonical SMILES for ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate is C/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 (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate?
The InChIKey is YWODOJMYOXSGMV-DAUIRSDOSA-N. The full InChI is InChI=1S/C21H36O4/c1-8-11-17(14-19(22)23-9-2)18-15-21(7,13-10-12-16(3)4)25-20(5,6)24-18/h8,11-12,17-18H,9-10,13-15H2,1-7H3/b11-8+/t17-,18-,21+/m1/s1.
What are the key properties of ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate?
ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate has a molecular weight of 352.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-[(4R,6S)-2,2,6-trimethyl-6-(4-methylpent-3-enyl)-1,3-dioxan-4-yl]hex-4-enoate is sourced from PubChem (CID 101453209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).