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

C26H48O3Sn — CID 10459552

IUPACethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C14H21O3.3C4H9.Sn/c1-4-17-12(15)8-11-10(2)9-14(16)7-5-6-13(11,14)3;3*1-3-4-2;/h2,11,16H,4-9H2,1,3H3;3*1,3-4H2,2H3;/t11-,13+,14+;;;;/m0..../s1
InChIKeyQSPLAXJEOPDEBF-SYWIVVLBSA-N
MW527.38 g/mol
LogP7.20
Rot. Bonds13

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

ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate (PubChem CID 10459552) has the molecular formula C26H48O3Sn and a molecular weight of 527.38 g/mol. Its IUPAC name is ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
PubChem CID10459552
Molecular FormulaC26H48O3Sn
Molecular Weight527.38 g/mol
Exact Mass528.26
IUPAC Nameethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C14H21O3.3C4H9.Sn/c1-4-17-12(15)8-11-10(2)9-14(16)7-5-6-13(11,14)3;3*1-3-4-2;/h2,11,16H,4-9H2,1,3H3;3*1,3-4H2,2H3;/t11-,13+,14+;;;;/m0..../s1
InChIKeyQSPLAXJEOPDEBF-SYWIVVLBSA-N
XLogP7.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (1R,3aR)-1-(hydroxymethyl)-5-methylidene-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
CID 176001353
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-[(1R,2E,3aR,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10007489
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 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,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
CID 10399313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate (CID 10459552) is ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate is CCCC[Sn](/C=C1\C[C@]2(O)CCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC.
What is the InChIKey of ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
The InChIKey is QSPLAXJEOPDEBF-SYWIVVLBSA-N. The full InChI is InChI=1S/C14H21O3.3C4H9.Sn/c1-4-17-12(15)8-11-10(2)9-14(16)7-5-6-13(11,14)3;3*1-3-4-2;/h2,11,16H,4-9H2,1,3H3;3*1,3-4H2,2H3;/t11-,13+,14+;;;;/m0..../s1.
What are the key properties of ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate?
ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate has a molecular weight of 527.38 g/mol, XLogP of 7.20, 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,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate is sourced from PubChem (CID 10459552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).