(1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile

C24H41NO3Si — CID 101481945

IUPAC(1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile
SMILESC=C[C@H]1[C@H]2CC[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C21CC[C@@H](C#N)[C@@H]1O
InChIInChI=1S/C24H41NO3Si/c1-8-19-20-10-11-23(19,14-28-29(15(2)3,16(4)5)17(6)7)22(27)24(20)12-9-18(13-25)21(24)26/h8,15-22,26-27H,1,9-12,14H2,2-7H3/t18-,19-,20+,21-,22-,23+,24?/m0/s1
InChIKeyKJBSJEONOBYEOZ-UIRLPPNRSA-N
MW419.68 g/mol
LogP5.03
Rot. Bonds7

About (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile

(1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile (PubChem CID 101481945) has the molecular formula C24H41NO3Si and a molecular weight of 419.68 g/mol. Its IUPAC name is (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile.

Molecular Properties

Compound Name(1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile
PubChem CID101481945
Molecular FormulaC24H41NO3Si
Molecular Weight419.68 g/mol
Exact Mass419.29
IUPAC Name(1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile
SMILESC=C[C@H]1[C@H]2CC[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C21CC[C@@H](C#N)[C@@H]1O
InChIInChI=1S/C24H41NO3Si/c1-8-19-20-10-11-23(19,14-28-29(15(2)3,16(4)5)17(6)7)22(27)24(20)12-9-18(13-25)21(24)26/h8,15-22,26-27H,1,9-12,14H2,2-7H3/t18-,19-,20+,21-,22-,23+,24?/m0/s1
InChIKeyKJBSJEONOBYEOZ-UIRLPPNRSA-N
XLogP5.03
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,1'S,2R,3R,4S,5'R,7R)-7-ethenyl-1-(hydroxymethyl)-5'-(2-hydroxypropan-2-yl)spiro[bicyclo[2.2.1]heptane-3,2'-cyclopentane]-1',2-diol
CID 139114403
[(1S,2S,3S)-2-ethenyl-1-methyl-3-prop-1-en-2-ylcyclopentyl]oxy-tri(propan-2-yl)silane
CID 135020044
(5-methyl-3-prop-2-enyloxolan-3-yl)methoxy-tri(propan-2-yl)silane
CID 44556699
(4R,6S)-4,5,5-trimethyl-6-[tri(propan-2-yl)silyloxymethyl]bicyclo[2.1.1]hexane-1-carbonitrile
CID 70672927
3,3-dimethyl-7a-prop-2-enyl-2,3a,4,5,6,7-hexahydro-1H-indene-4-carbonitrile
CID 58048711
(2S)-2-ethenyl-2-methyl-5-tri(propan-2-yl)silyloxypentanenitrile
CID 172991748
tri(propan-2-yl)-(3-prop-2-enylcyclohexen-1-yl)oxysilane
CID 15180238
tri(propan-2-yl)-[[(2R,5R)-2,3,5-trimethyl-2H-furan-5-yl]methoxy]silane
CID 15657496
2-[tri(propan-2-yl)silylmethyl]cyclobutane-1-carbonitrile
CID 102254089
(3R,7S)-7-methyl-8-tri(propan-2-yl)silyloxyoct-1-en-3-ol
CID 11738553
methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate
CID 25053609
(1S,3R,5S,6R,8S,10R,12S,13R)-6-ethenyl-6-methyl-13-tri(propan-2-yl)silyloxy-12-[2-tri(propan-2-yl)silyloxyethyl]-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-ol
CID 11411046

Frequently Asked Questions

What is the IUPAC name of (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile?
The IUPAC name of (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile (CID 101481945) is (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile.
What is the SMILES notation for (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile?
The canonical SMILES for (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile is C=C[C@H]1[C@H]2CC[C@]1(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)C21CC[C@@H](C#N)[C@@H]1O.
What is the InChIKey of (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile?
The InChIKey is KJBSJEONOBYEOZ-UIRLPPNRSA-N. The full InChI is InChI=1S/C24H41NO3Si/c1-8-19-20-10-11-23(19,14-28-29(15(2)3,16(4)5)17(6)7)22(27)24(20)12-9-18(13-25)21(24)26/h8,15-22,26-27H,1,9-12,14H2,2-7H3/t18-,19-,20+,21-,22-,23+,24?/m0/s1.
What are the key properties of (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile?
(1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile has a molecular weight of 419.68 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,2S,2'S,4R,7S)-7-ethenyl-2,2'-dihydroxy-1-[tri(propan-2-yl)silyloxymethyl]spiro[bicyclo[2.2.1]heptane-3,3'-cyclopentane]-1'-carbonitrile is sourced from PubChem (CID 101481945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).