(4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol

C25H50O5Si — CID 53467252

IUPAC(4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol
SMILESCC(C)[Si](O[C@@H](C)[C@H](C)/C=C/C[C@@H](C)[C@H]1OC(C)(C)O[C@@H](CO)[C@@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C25H50O5Si/c1-16(2)31(17(3)4,18(5)6)30-21(9)19(7)13-12-14-20(8)24-23(27)22(15-26)28-25(10,11)29-24/h12-13,16-24,26-27H,14-15H2,1-11H3/b13-12+/t19-,20-,21+,22+,23+,24-/m1/s1
InChIKeyLPHIDJPKAIBEHT-GNISRUMASA-N
MW458.76 g/mol
LogP5.66
Rot. Bonds11

About (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol

(4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol (PubChem CID 53467252) has the molecular formula C25H50O5Si and a molecular weight of 458.76 g/mol. Its IUPAC name is (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol
PubChem CID53467252
Molecular FormulaC25H50O5Si
Molecular Weight458.76 g/mol
Exact Mass458.34
IUPAC Name(4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol
SMILESCC(C)[Si](O[C@@H](C)[C@H](C)/C=C/C[C@@H](C)[C@H]1OC(C)(C)O[C@@H](CO)[C@@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C25H50O5Si/c1-16(2)31(17(3)4,18(5)6)30-21(9)19(7)13-12-14-20(8)24-23(27)22(15-26)28-25(10,11)29-24/h12-13,16-24,26-27H,14-15H2,1-11H3/b13-12+/t19-,20-,21+,22+,23+,24-/m1/s1
InChIKeyLPHIDJPKAIBEHT-GNISRUMASA-N
XLogP5.66
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.76
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol?
The IUPAC name of (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol (CID 53467252) is (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol.
What is the SMILES notation for (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol?
The canonical SMILES for (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol is CC(C)[Si](O[C@@H](C)[C@H](C)/C=C/C[C@@H](C)[C@H]1OC(C)(C)O[C@@H](CO)[C@@H]1O)(C(C)C)C(C)C.
What is the InChIKey of (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol?
The InChIKey is LPHIDJPKAIBEHT-GNISRUMASA-N. The full InChI is InChI=1S/C25H50O5Si/c1-16(2)31(17(3)4,18(5)6)30-21(9)19(7)13-12-14-20(8)24-23(27)22(15-26)28-25(10,11)29-24/h12-13,16-24,26-27H,14-15H2,1-11H3/b13-12+/t19-,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol?
(4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol has a molecular weight of 458.76 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-(hydroxymethyl)-2,2-dimethyl-6-[(E,2R,6R,7S)-6-methyl-7-tri(propan-2-yl)silyloxyoct-4-en-2-yl]-1,3-dioxan-5-ol is sourced from PubChem (CID 53467252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).