(E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol

C24H46O4Si — CID 11069954

IUPAC(E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol
SMILESC=C(/C=C(\C)[C@@](C)(CCO)O[Si](C)(C)C(C)(C)C)C[C@@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H46O4Si/c1-18(14-19(2)16-21-17-26-23(7,8)27-21)15-20(3)24(9,12-13-25)28-29(10,11)22(4,5)6/h15,19,21,25H,1,12-14,16-17H2,2-11H3/b20-15+/t19-,21-,24-/m1/s1
InChIKeyDIBDPGAPUVECKZ-NRGPSOEZSA-N
MW426.71 g/mol
LogP6.22
Rot. Bonds10

About (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol

(E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol (PubChem CID 11069954) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol.

Molecular Properties

Compound Name(E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol
PubChem CID11069954
Molecular FormulaC24H46O4Si
Molecular Weight426.71 g/mol
Exact Mass426.32
IUPAC Name(E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol
SMILESC=C(/C=C(\C)[C@@](C)(CCO)O[Si](C)(C)C(C)(C)C)C[C@@H](C)C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H46O4Si/c1-18(14-19(2)16-21-17-26-23(7,8)27-21)15-20(3)24(9,12-13-25)28-29(10,11)22(4,5)6/h15,19,21,25H,1,12-14,16-17H2,2-11H3/b20-15+/t19-,21-,24-/m1/s1
InChIKeyDIBDPGAPUVECKZ-NRGPSOEZSA-N
XLogP6.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol?
The IUPAC name of (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol (CID 11069954) is (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol.
What is the SMILES notation for (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol?
The canonical SMILES for (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol is C=C(/C=C(\C)[C@@](C)(CCO)O[Si](C)(C)C(C)(C)C)C[C@@H](C)C[C@@H]1COC(C)(C)O1.
What is the InChIKey of (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol?
The InChIKey is DIBDPGAPUVECKZ-NRGPSOEZSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-18(14-19(2)16-21-17-26-23(7,8)27-21)15-20(3)24(9,12-13-25)28-29(10,11)22(4,5)6/h15,19,21,25H,1,12-14,16-17H2,2-11H3/b20-15+/t19-,21-,24-/m1/s1.
What are the key properties of (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol?
(E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol has a molecular weight of 426.71 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,8-trimethyl-6-methylidenenon-4-en-1-ol is sourced from PubChem (CID 11069954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).