(3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine

C29H49NO3Sn — CID 15417934

IUPAC(3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine
SMILESCCCC[Sn](/C=C1\[C@H](NCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OC)(CCCC)CCCC
InChIInChI=1S/C17H22NO3.3C4H9.Sn/c1-11-13(18-10-12-8-6-5-7-9-12)15-16(14(11)19-4)21-17(2,3)20-15;3*1-3-4-2;/h1,5-9,13-16,18H,10H2,2-4H3;3*1,3-4H2,2H3;/t13-,14-,15+,16-;;;;/m0..../s1
InChIKeyQQJMYEUNYPANFX-FDAHKYQHSA-N
MW578.43 g/mol
LogP7.01
Rot. Bonds14

About (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine

(3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine (PubChem CID 15417934) has the molecular formula C29H49NO3Sn and a molecular weight of 578.43 g/mol. Its IUPAC name is (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine.

Molecular Properties

Compound Name(3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine
PubChem CID15417934
Molecular FormulaC29H49NO3Sn
Molecular Weight578.43 g/mol
Exact Mass579.27
IUPAC Name(3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine
SMILESCCCC[Sn](/C=C1\[C@H](NCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OC)(CCCC)CCCC
InChIInChI=1S/C17H22NO3.3C4H9.Sn/c1-11-13(18-10-12-8-6-5-7-9-12)15-16(14(11)19-4)21-17(2,3)20-15;3*1-3-4-2;/h1,5-9,13-16,18H,10H2,2-4H3;3*1,3-4H2,2H3;/t13-,14-,15+,16-;;;;/m0..../s1
InChIKeyQQJMYEUNYPANFX-FDAHKYQHSA-N
XLogP7.01
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine?
The IUPAC name of (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine (CID 15417934) is (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine.
What is the SMILES notation for (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine?
The canonical SMILES for (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine is CCCC[Sn](/C=C1\[C@H](NCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OC)(CCCC)CCCC.
What is the InChIKey of (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine?
The InChIKey is QQJMYEUNYPANFX-FDAHKYQHSA-N. The full InChI is InChI=1S/C17H22NO3.3C4H9.Sn/c1-11-13(18-10-12-8-6-5-7-9-12)15-16(14(11)19-4)21-17(2,3)20-15;3*1-3-4-2;/h1,5-9,13-16,18H,10H2,2-4H3;3*1,3-4H2,2H3;/t13-,14-,15+,16-;;;;/m0..../s1.
What are the key properties of (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine?
(3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine has a molecular weight of 578.43 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5E,6S,6aR)-N-benzyl-4-methoxy-2,2-dimethyl-5-(tributylstannylmethylidene)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-amine is sourced from PubChem (CID 15417934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).