[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

C18H30O6 — CID 11359823

IUPAC[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESC=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@H](C)CC=C
InChIInChI=1S/C18H30O6/c1-8-10-12-14-15(16(19)22-13(3)11-9-2)24-18(5,21-7)17(4,20-6)23-14/h8-9,13-15H,1-2,10-12H2,3-7H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyBZSVZMOUNPQTSN-JAPOXJDPSA-N
MW342.43 g/mol
LogP2.97
Rot. Bonds9

About [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate

[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (PubChem CID 11359823) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
PubChem CID11359823
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
SMILESC=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@H](C)CC=C
InChIInChI=1S/C18H30O6/c1-8-10-12-14-15(16(19)22-13(3)11-9-2)24-18(5,21-7)17(4,20-6)23-14/h8-9,13-15H,1-2,10-12H2,3-7H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyBZSVZMOUNPQTSN-JAPOXJDPSA-N
XLogP2.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4aR,7R,9Z,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 102212491
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
(2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylic acid
CID 11414652
ethyl 2-(3,4-dihydro-2H-pyran-2-yl)-2-methoxyacetate
CID 23190412
[1-Oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate
CID 58035924
3,6-Bis(pent-4-enyl)-1,4-dioxane-2,5-dione
CID 68862113
(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
CID 11149153
(2R,3R,4aR,7R,9E,12aS)-2,3-dimethoxy-2,3,7-trimethyl-4a,7,8,11,12,12a-hexahydro-[1,4]dioxino[2,3-c]oxecin-5-one
CID 11151165
[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11254183
(3aS,6R,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
CID 11264949

Frequently Asked Questions

What is the IUPAC name of [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The IUPAC name of [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate (CID 11359823) is [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is C=CCC[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1C(=O)O[C@H](C)CC=C.
What is the InChIKey of [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
The InChIKey is BZSVZMOUNPQTSN-JAPOXJDPSA-N. The full InChI is InChI=1S/C18H30O6/c1-8-10-12-14-15(16(19)22-13(3)11-9-2)24-18(5,21-7)17(4,20-6)23-14/h8-9,13-15H,1-2,10-12H2,3-7H3/t13-,14+,15-,17-,18-/m1/s1.
What are the key properties of [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate?
[(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate has a molecular weight of 342.43 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pent-4-en-2-yl] (2R,3S,5R,6R)-3-but-3-enyl-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 11359823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).