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

C29H52O3Sn — CID 10030860

IUPACethyl (4E,5aR,9aS)-5a-hydroxy-2-methyl-4-(tributylstannylmethylidene)-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@@]23CC(C)C(C(=O)OCC)C13)(CCCC)CCCC
InChIInChI=1S/C17H25O3.3C4H9.Sn/c1-4-20-15(18)13-11(2)9-16-7-5-6-8-17(16,19)10-12(3)14(13)16;3*1-3-4-2;/h3,11,13-14,19H,4-10H2,1-2H3;3*1,3-4H2,2H3;/t11?,13?,14?,16-,17+;;;;/m0..../s1
InChIKeyBMRXNWBOTSQDDP-DUSRUMLWSA-N
MW567.44 g/mol
LogP7.83
Rot. Bonds12

About 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

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 (PubChem CID 10030860) has the molecular formula C29H52O3Sn and a molecular weight of 567.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4E,5aR,9aS)-5a-hydroxy-2-methyl-4-(tributylstannylmethylidene)-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
PubChem CID10030860
Molecular FormulaC29H52O3Sn
Molecular Weight567.44 g/mol
Exact Mass568.29
IUPAC Nameethyl (4E,5aR,9aS)-5a-hydroxy-2-methyl-4-(tributylstannylmethylidene)-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[i]indene-3-carboxylate
SMILESCCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@@]23CC(C)C(C(=O)OCC)C13)(CCCC)CCCC
InChIInChI=1S/C17H25O3.3C4H9.Sn/c1-4-20-15(18)13-11(2)9-16-7-5-6-8-17(16,19)10-12(3)14(13)16;3*1-3-4-2;/h3,11,13-14,19H,4-10H2,1-2H3;3*1,3-4H2,2H3;/t11?,13?,14?,16-,17+;;;;/m0..../s1
InChIKeyBMRXNWBOTSQDDP-DUSRUMLWSA-N
XLogP7.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 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 (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 (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,7aR)-3a-hydroxy-7a-methyl-2-(tributylstannylmethylidene)-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10256792
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
ethyl 2-[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2-methylidene-1,3,4,5,6,7-hexahydroinden-1-yl]acetate
CID 10377536
ethyl 2-[(1S,3aR,6aR)-3a-hydroxy-6a-methyl-2-methylidene-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
CID 10399313
ethyl 2-[(1R,2E,3aR,6aR)-3a-hydroxy-6a-methyl-2-(tributylstannylmethylidene)-3,4,5,6-tetrahydro-1H-pentalen-1-yl]acetate
CID 10459552
(5E)-3a-hydroxy-5-(tributylstannylmethylidene)-1,2,3,4,5a,6,8,9-octahydrocyclopenta[i]inden-7-one
CID 11755508

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[Sn](/C=C1\C[C@]2(O)CCCC[C@@]23CC(C)C(C(=O)OCC)C13)(CCCC)CCCC.
What is the InChIKey of 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?
The InChIKey is BMRXNWBOTSQDDP-DUSRUMLWSA-N. The full InChI is InChI=1S/C17H25O3.3C4H9.Sn/c1-4-20-15(18)13-11(2)9-16-7-5-6-8-17(16,19)10-12(3)14(13)16;3*1-3-4-2;/h3,11,13-14,19H,4-10H2,1-2H3;3*1,3-4H2,2H3;/t11?,13?,14?,16-,17+;;;;/m0..../s1.
What are the key properties of 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?
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 has a molecular weight of 567.44 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10030860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).