(1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

C30H49NO5Si — CID 11376024

IUPAC(1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)[Si](C1=CN(C(=O)[C@@]23CC[C@@](C)(COC2=O)C3(C)C)[C@@H](CCC2OCCO2)C=C1)(C(C)C)C(C)C
InChIInChI=1S/C30H49NO5Si/c1-20(2)37(21(3)4,22(5)6)24-12-10-23(11-13-25-34-16-17-35-25)31(18-24)26(32)30-15-14-29(9,28(30,7)8)19-36-27(30)33/h10,12,18,20-23,25H,11,13-17,19H2,1-9H3/t23-,29+,30+/m1/s1
InChIKeyNBUULPMWOOQSBK-STQWGSIPSA-N
MW531.81 g/mol
LogP6.38
Rot. Bonds8

About (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

(1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 11376024) has the molecular formula C30H49NO5Si and a molecular weight of 531.81 g/mol. Its IUPAC name is (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID11376024
Molecular FormulaC30H49NO5Si
Molecular Weight531.81 g/mol
Exact Mass531.34
IUPAC Name(1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)[Si](C1=CN(C(=O)[C@@]23CC[C@@](C)(COC2=O)C3(C)C)[C@@H](CCC2OCCO2)C=C1)(C(C)C)C(C)C
InChIInChI=1S/C30H49NO5Si/c1-20(2)37(21(3)4,22(5)6)24-12-10-23(11-13-25-34-16-17-35-25)31(18-24)26(32)30-15-14-29(9,28(30,7)8)19-36-27(30)33/h10,12,18,20-23,25H,11,13-17,19H2,1-9H3/t23-,29+,30+/m1/s1
InChIKeyNBUULPMWOOQSBK-STQWGSIPSA-N
XLogP6.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.81
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 11376024) is (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is CC(C)[Si](C1=CN(C(=O)[C@@]23CC[C@@](C)(COC2=O)C3(C)C)[C@@H](CCC2OCCO2)C=C1)(C(C)C)C(C)C.
What is the InChIKey of (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is NBUULPMWOOQSBK-STQWGSIPSA-N. The full InChI is InChI=1S/C30H49NO5Si/c1-20(2)37(21(3)4,22(5)6)24-12-10-23(11-13-25-34-16-17-35-25)31(18-24)26(32)30-15-14-29(9,28(30,7)8)19-36-27(30)33/h10,12,18,20-23,25H,11,13-17,19H2,1-9H3/t23-,29+,30+/m1/s1.
What are the key properties of (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
(1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 531.81 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(2S)-2-[2-(1,3-dioxolan-2-yl)ethyl]-5-tri(propan-2-yl)silyl-2H-pyridine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11376024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).