(4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane

C30H56O4 — CID 118075349

IUPAC(4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H]1C[C@H](C[C@@H]2C[C@@H](CCCCCCCCCCCCCCC)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C30H56O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-28(34-30(5,6)32-26)24-27-22-25(8-2)31-29(3,4)33-27/h8,25-28H,2,7,9-24H2,1,3-6H3/t25-,26-,27-,28+/m1/s1
InChIKeyGASGDGLMYGVVRC-HPQIJTKRSA-N
MW480.77 g/mol
LogP8.86
Rot. Bonds17

About (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane

(4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane (PubChem CID 118075349) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
PubChem CID118075349
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name(4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H]1C[C@H](C[C@@H]2C[C@@H](CCCCCCCCCCCCCCC)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C30H56O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-28(34-30(5,6)32-26)24-27-22-25(8-2)31-29(3,4)33-27/h8,25-28H,2,7,9-24H2,1,3-6H3/t25-,26-,27-,28+/m1/s1
InChIKeyGASGDGLMYGVVRC-HPQIJTKRSA-N
XLogP8.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane (CID 118075349) is (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane is C=C[C@@H]1C[C@H](C[C@@H]2C[C@@H](CCCCCCCCCCCCCCC)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
The InChIKey is GASGDGLMYGVVRC-HPQIJTKRSA-N. The full InChI is InChI=1S/C30H56O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-28(34-30(5,6)32-26)24-27-22-25(8-2)31-29(3,4)33-27/h8,25-28H,2,7,9-24H2,1,3-6H3/t25-,26-,27-,28+/m1/s1.
What are the key properties of (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
(4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane has a molecular weight of 480.77 g/mol, XLogP of 8.86, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[[(4S,6R)-2,2-dimethyl-6-pentadecyl-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 118075349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).