(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile

C24H35NO4Si — CID 89398085

IUPAC(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile
SMILESC[C@]12CC=C3C(CC[C@@]45CC6(CC[C@@]34O5)OCCO6)C1CC[C@@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C24H35NO4Si/c1-20-8-6-19-17(18(20)7-10-22(20,16-25)29-30(2,3)4)5-9-21-15-23(26-13-14-27-23)11-12-24(19,21)28-21/h6,17-18H,5,7-15H2,1-4H3/t17?,18?,20-,21+,22-,24+/m0/s1
InChIKeyPSDXUYHICGJWHN-ZYRZAMBRSA-N
MW429.63 g/mol
LogP4.69
Rot. Bonds2

About (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile

(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile (PubChem CID 89398085) has the molecular formula C24H35NO4Si and a molecular weight of 429.63 g/mol. Its IUPAC name is (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile.

Molecular Properties

Compound Name(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile
PubChem CID89398085
Molecular FormulaC24H35NO4Si
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile
SMILESC[C@]12CC=C3C(CC[C@@]45CC6(CC[C@@]34O5)OCCO6)C1CC[C@@]2(C#N)O[Si](C)(C)C
InChIInChI=1S/C24H35NO4Si/c1-20-8-6-19-17(18(20)7-10-22(20,16-25)29-30(2,3)4)5-9-21-15-23(26-13-14-27-23)11-12-24(19,21)28-21/h6,17-18H,5,7-15H2,1-4H3/t17?,18?,20-,21+,22-,24+/m0/s1
InChIKeyPSDXUYHICGJWHN-ZYRZAMBRSA-N
XLogP4.69
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile?
The IUPAC name of (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile (CID 89398085) is (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile.
What is the SMILES notation for (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile?
The canonical SMILES for (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile is C[C@]12CC=C3C(CC[C@@]45CC6(CC[C@@]34O5)OCCO6)C1CC[C@@]2(C#N)O[Si](C)(C)C.
What is the InChIKey of (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile?
The InChIKey is PSDXUYHICGJWHN-ZYRZAMBRSA-N. The full InChI is InChI=1S/C24H35NO4Si/c1-20-8-6-19-17(18(20)7-10-22(20,16-25)29-30(2,3)4)5-9-21-15-23(26-13-14-27-23)11-12-24(19,21)28-21/h6,17-18H,5,7-15H2,1-4H3/t17?,18?,20-,21+,22-,24+/m0/s1.
What are the key properties of (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile?
(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile has a molecular weight of 429.63 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile is sourced from PubChem (CID 89398085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).