(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane

C28H54O4 — CID 71567435

IUPAC(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1C[C@H](CC[C@H](CCCCCCCCCCCCCC)OCOC)OC(C)(C)O1
InChIInChI=1S/C28H54O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-25(30-24-29-5)21-22-27-23-26(19-7-2)31-28(3,4)32-27/h7,25-27H,2,6,8-24H2,1,3-5H3/t25-,26+,27-/m0/s1
InChIKeyOVXCUTLRWAZYMA-VJGNERBWSA-N
MW454.74 g/mol
LogP8.33
Rot. Bonds21

About (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane

(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane (PubChem CID 71567435) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
PubChem CID71567435
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1C[C@H](CC[C@H](CCCCCCCCCCCCCC)OCOC)OC(C)(C)O1
InChIInChI=1S/C28H54O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-25(30-24-29-5)21-22-27-23-26(19-7-2)31-28(3,4)32-27/h7,25-27H,2,6,8-24H2,1,3-5H3/t25-,26+,27-/m0/s1
InChIKeyOVXCUTLRWAZYMA-VJGNERBWSA-N
XLogP8.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(4R)-4-(methoxymethoxy)undec-1-ene
CID 102130866
4-(methoxymethoxy)non-1-ene
CID 14592865
2-[(2S,4S,6S)-6-[(3S)-3-(methoxymethoxy)heptadecyl]-2-phenyl-1,3-dioxan-4-yl]acetaldehyde
CID 24970796
(2S,5S)-5-(methoxymethoxy)-1-[(2S)-oxiran-2-yl]nonadecan-2-ol
CID 71567433
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
(5S)-5-(methoxymethoxy)hexadecan-1-ol
CID 134973522
[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine
CID 58646740
(4S,6R,8R,10R,12R,14R)-6,8,10,12,14-pentamethoxy-4-(methoxymethoxy)nonadec-1-ene
CID 46844562
(2S)-2-[2-[(2S)-2-(methoxymethoxy)undecoxy]ethoxymethyl]oxirane
CID 177425326
2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
CID 10867228
4-prop-2-enoxydecane
CID 102003307
(2S,5S)-5-[(1S)-3-[(4R,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)propyl]oxolane-2-carbaldehyde
CID 10885578

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane (CID 71567435) is (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane is C=CC[C@@H]1C[C@H](CC[C@H](CCCCCCCCCCCCCC)OCOC)OC(C)(C)O1.
What is the InChIKey of (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is OVXCUTLRWAZYMA-VJGNERBWSA-N. The full InChI is InChI=1S/C28H54O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-20-25(30-24-29-5)21-22-27-23-26(19-7-2)31-28(3,4)32-27/h7,25-27H,2,6,8-24H2,1,3-5H3/t25-,26+,27-/m0/s1.
What are the key properties of (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane?
(4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 454.74 g/mol, XLogP of 8.33, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[(3S)-3-(methoxymethoxy)heptadecyl]-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 71567435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).