ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate

C27H50O3Sn — CID 10007489

IUPACethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C15H23O3.3C4H9.Sn/c1-4-18-13(16)9-12-11(2)10-15(17)8-6-5-7-14(12,15)3;3*1-3-4-2;/h2,12,17H,4-10H2,1,3H3;3*1,3-4H2,2H3;/t12-,14+,15+;;;;/m0..../s1
InChIKeyNMGBBIKSUPJCLL-URDQWJSLSA-N
MW541.41 g/mol
LogP7.59
Rot. Bonds13

About ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate

ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate (PubChem CID 10007489) has the molecular formula C27H50O3Sn and a molecular weight of 541.41 g/mol. Its IUPAC name is ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
PubChem CID10007489
Molecular FormulaC27H50O3Sn
Molecular Weight541.41 g/mol
Exact Mass542.28
IUPAC Nameethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C15H23O3.3C4H9.Sn/c1-4-18-13(16)9-12-11(2)10-15(17)8-6-5-7-14(12,15)3;3*1-3-4-2;/h2,12,17H,4-10H2,1,3H3;3*1,3-4H2,2H3;/t12-,14+,15+;;;;/m0..../s1
InChIKeyNMGBBIKSUPJCLL-URDQWJSLSA-N
XLogP7.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate with MolForge

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Related Compounds

5-(2-Ethyl-2,3-dimethylbut-3-enoyl)oxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 144518158
ethyl 2-[(1S,3aS,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 9970168
ethyl (4aR,6E,6aR,7S,10aS)-4a-hydroxy-6-(tributylstannylmethylidene)-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
CID 9985417
ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-5,5,6a-trimethyl-2-methylidene-1,3,4,6-tetrahydropentalen-1-yl]acetate
CID 10015787
ethyl (4E,5aR,9aS)-5a-hydroxy-2-methyl-4-(tributylstannylmethylidene)-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
CID 10030860
ethyl (4aR,6aS,7S,10aS)-4a-hydroxy-6-methylidene-1,2,3,4,5,6a,7,8,9,10-decahydrobenzo[i]indene-7-carboxylate
CID 10084962
ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 10099204
ethyl 2-[(1R,2E,3aS,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10256792
ethyl 2-[(1S,3aR,8aR)-3a-hydroxy-8a-methyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 10264929
ethyl 2-[(1R,2E,3aR,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
CID 10325381
ethyl (5aR,9aS)-5a-hydroxy-2-methyl-4-methylidene-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
CID 10333795
ethyl 2-[(1S,3aR,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10354867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate (CID 10007489) is ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate is CCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC.
What is the InChIKey of ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
The InChIKey is NMGBBIKSUPJCLL-URDQWJSLSA-N. The full InChI is InChI=1S/C15H23O3.3C4H9.Sn/c1-4-18-13(16)9-12-11(2)10-15(17)8-6-5-7-14(12,15)3;3*1-3-4-2;/h2,12,17H,4-10H2,1,3H3;3*1,3-4H2,2H3;/t12-,14+,15+;;;;/m0..../s1.
What are the key properties of ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate?
ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate has a molecular weight of 541.41 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate is sourced from PubChem (CID 10007489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).