(4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one

C22H39NO3Sn — CID 11155948

IUPAC(4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one
SMILESCCCC[Sn](/C=C1\[C@H](O)[C@H]2OC(=O)N3CCC[C@@H]1[C@@H]23)(CCCC)CCCC
InChIInChI=1S/C10H12NO3.3C4H9.Sn/c1-5-6-3-2-4-11-7(6)9(8(5)12)14-10(11)13;3*1-3-4-2;/h1,6-9,12H,2-4H2;3*1,3-4H2,2H3;/t6-,7-,8-,9-;;;;/m0..../s1
InChIKeySDEPSDWCECIEBY-VFEVUALISA-N
MW484.27 g/mol
LogP5.28
Rot. Bonds10

About (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one

(4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one (PubChem CID 11155948) has the molecular formula C22H39NO3Sn and a molecular weight of 484.27 g/mol. Its IUPAC name is (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one.

Molecular Properties

Compound Name(4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one
PubChem CID11155948
Molecular FormulaC22H39NO3Sn
Molecular Weight484.27 g/mol
Exact Mass485.20
IUPAC Name(4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one
SMILESCCCC[Sn](/C=C1\[C@H](O)[C@H]2OC(=O)N3CCC[C@@H]1[C@@H]23)(CCCC)CCCC
InChIInChI=1S/C10H12NO3.3C4H9.Sn/c1-5-6-3-2-4-11-7(6)9(8(5)12)14-10(11)13;3*1-3-4-2;/h1,6-9,12H,2-4H2;3*1,3-4H2,2H3;/t6-,7-,8-,9-;;;;/m0..../s1
InChIKeySDEPSDWCECIEBY-VFEVUALISA-N
XLogP5.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.27
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3Z)-1-propyl-3-(tributylstannylmethylidene)pyrrolidin-2-one
CID 177469313
(8S)-2-decanoyl-1-hydroxy-5,6,7,8-tetrahydropyrrolizin-3-one
CID 139591487
(5S)-5-(aminomethyl)-3-(1-ethylpyrrolidin-2-yl)-1,3-oxazolidin-2-one
CID 115056661
N-[(5aR)-4-methyl-1,5-dioxo-5a,6,7,8-tetrahydropyrrolo[1,2-c][1,3]oxazepin-3-yl]hexanamide
CID 162941988
(6Z)-6-(tributylstannylmethylidene)-1,4-oxazepan-5-one
CID 177482261
(3E)-3-(tributylstannylmethylidene)azepan-2-one
CID 177475132
2-hexyl-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944085
3-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-ol
CID 71336990
tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate
CID 154077880
3-hydroxy-1-pentylpyrrolidin-2-one
CID 117014185
(5E)-4-(methoxymethyl)-5-(tributylstannylmethylidene)furan-2-one
CID 11826113
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one?
The IUPAC name of (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one (CID 11155948) is (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one.
What is the SMILES notation for (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one?
The canonical SMILES for (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one is CCCC[Sn](/C=C1\[C@H](O)[C@H]2OC(=O)N3CCC[C@@H]1[C@@H]23)(CCCC)CCCC.
What is the InChIKey of (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one?
The InChIKey is SDEPSDWCECIEBY-VFEVUALISA-N. The full InChI is InChI=1S/C10H12NO3.3C4H9.Sn/c1-5-6-3-2-4-11-7(6)9(8(5)12)14-10(11)13;3*1-3-4-2;/h1,6-9,12H,2-4H2;3*1,3-4H2,2H3;/t6-,7-,8-,9-;;;;/m0..../s1.
What are the key properties of (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one?
(4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one has a molecular weight of 484.27 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,7S,11S)-5-hydroxy-6-(tributylstannylmethylidene)-3-oxa-1-azatricyclo[5.3.1.04,11]undecan-2-one is sourced from PubChem (CID 11155948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).