(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one

C24H42O8 — CID 101352347

IUPAC(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
SMILESC=C[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C[C@H](OC)[C@H]2OC(=O)C(C)(C)[C@H]2OCOCCOC)[C@@H]1C
InChIInChI=1S/C24H42O8/c1-10-15(2)19-16(3)17(31-24(6,7)32-19)13-18(27-9)20-21(23(4,5)22(25)30-20)29-14-28-12-11-26-8/h10,15-21H,1,11-14H2,2-9H3/t15-,16+,17+,18+,19-,20-,21+/m1/s1
InChIKeyPXVWCGNPZBLKGV-BOHRTUCQSA-N
MW458.59 g/mol
LogP3.33
Rot. Bonds12

About (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one

(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one (PubChem CID 101352347) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
PubChem CID101352347
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one
SMILESC=C[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C[C@H](OC)[C@H]2OC(=O)C(C)(C)[C@H]2OCOCCOC)[C@@H]1C
InChIInChI=1S/C24H42O8/c1-10-15(2)19-16(3)17(31-24(6,7)32-19)13-18(27-9)20-21(23(4,5)22(25)30-20)29-14-28-12-11-26-8/h10,15-21H,1,11-14H2,2-9H3/t15-,16+,17+,18+,19-,20-,21+/m1/s1
InChIKeyPXVWCGNPZBLKGV-BOHRTUCQSA-N
XLogP3.33
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The IUPAC name of (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one (CID 101352347) is (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one is C=C[C@@H](C)[C@H]1OC(C)(C)O[C@@H](C[C@H](OC)[C@H]2OC(=O)C(C)(C)[C@H]2OCOCCOC)[C@@H]1C.
What is the InChIKey of (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
The InChIKey is PXVWCGNPZBLKGV-BOHRTUCQSA-N. The full InChI is InChI=1S/C24H42O8/c1-10-15(2)19-16(3)17(31-24(6,7)32-19)13-18(27-9)20-21(23(4,5)22(25)30-20)29-14-28-12-11-26-8/h10,15-21H,1,11-14H2,2-9H3/t15-,16+,17+,18+,19-,20-,21+/m1/s1.
What are the key properties of (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one?
(4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one has a molecular weight of 458.59 g/mol, XLogP of 3.33, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1S)-2-[(4S,5S,6R)-6-[(2R)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4-(2-methoxyethoxymethoxy)-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 101352347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).