2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile

C25H45NO3Si — CID 46702056

IUPAC2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile
SMILESCC(C)[Si](OCCC[C@@H]1O[C@]2(C)CC=C[C@@H](CC#N)O[C@H]2C[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C25H45NO3Si/c1-18(2)30(19(3)4,20(5)6)27-16-10-12-23-21(7)17-24-25(8,29-23)14-9-11-22(28-24)13-15-26/h9,11,18-24H,10,12-14,16-17H2,1-8H3/t21-,22-,23-,24-,25+/m0/s1
InChIKeyNADBYLJDLLEPLJ-KFEALIJWSA-N
MW435.73 g/mol
LogP6.77
Rot. Bonds9

About 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile

2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile (PubChem CID 46702056) has the molecular formula C25H45NO3Si and a molecular weight of 435.73 g/mol. Its IUPAC name is 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile
PubChem CID46702056
Molecular FormulaC25H45NO3Si
Molecular Weight435.73 g/mol
Exact Mass435.32
IUPAC Name2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile
SMILESCC(C)[Si](OCCC[C@@H]1O[C@]2(C)CC=C[C@@H](CC#N)O[C@H]2C[C@@H]1C)(C(C)C)C(C)C
InChIInChI=1S/C25H45NO3Si/c1-18(2)30(19(3)4,20(5)6)27-16-10-12-23-21(7)17-24-25(8,29-23)14-9-11-22(28-24)13-15-26/h9,11,18-24H,10,12-14,16-17H2,1-8H3/t21-,22-,23-,24-,25+/m0/s1
InChIKeyNADBYLJDLLEPLJ-KFEALIJWSA-N
XLogP6.77
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(1R)-1-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 11430609
(E)-3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
CID 22848921
(E)-3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
CID 22848922
3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
CID 57214141
3-[(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enenitrile
CID 57288571
tert-butyl-[(1S)-1-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 60088512
tert-butyl-[(1S)-1-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 91078694
tert-butyl-[(1S)-1-[(2R,4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]prop-2-enoxy]-dimethylsilane
CID 145782106
2-[(2S,3R,4aS,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-4,4a,6,8a-tetrahydro-3H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11772082
(3R)-3-[(2R,3S,5S,6S)-2,5-dimethyl-2-prop-2-enyl-6-[3-tri(propan-2-yl)silyloxypropyl]oxan-3-yl]oxypent-4-enenitrile
CID 46702055

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile?
The IUPAC name of 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile (CID 46702056) is 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile is CC(C)[Si](OCCC[C@@H]1O[C@]2(C)CC=C[C@@H](CC#N)O[C@H]2C[C@@H]1C)(C(C)C)C(C)C.
What is the InChIKey of 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile?
The InChIKey is NADBYLJDLLEPLJ-KFEALIJWSA-N. The full InChI is InChI=1S/C25H45NO3Si/c1-18(2)30(19(3)4,20(5)6)27-16-10-12-23-21(7)17-24-25(8,29-23)14-9-11-22(28-24)13-15-26/h9,11,18-24H,10,12-14,16-17H2,1-8H3/t21-,22-,23-,24-,25+/m0/s1.
What are the key properties of 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile?
2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile has a molecular weight of 435.73 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4aS,6R,9aR)-3,9a-dimethyl-2-[3-tri(propan-2-yl)silyloxypropyl]-2,3,4,4a,6,9-hexahydropyrano[3,2-b]oxepin-6-yl]acetonitrile is sourced from PubChem (CID 46702056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).