ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate

C28H52O3Sn — CID 10099204

IUPACethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@@]2(O)CCCCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C16H25O3.3C4H9.Sn/c1-4-19-14(17)10-13-12(2)11-16(18)9-7-5-6-8-15(13,16)3;3*1-3-4-2;/h2,13,18H,4-11H2,1,3H3;3*1,3-4H2,2H3;/t13-,15+,16-;;;;/m0..../s1
InChIKeyMDZOTIADPRTIAY-TYWVOMBXSA-N
MW555.43 g/mol
LogP7.98
Rot. Bonds13

About ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate

ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate (PubChem CID 10099204) has the molecular formula C28H52O3Sn and a molecular weight of 555.43 g/mol. Its IUPAC name is ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
PubChem CID10099204
Molecular FormulaC28H52O3Sn
Molecular Weight555.43 g/mol
Exact Mass556.29
IUPAC Nameethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate
SMILESCCCC[Sn](/C=C1\C[C@@]2(O)CCCCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC
InChIInChI=1S/C16H25O3.3C4H9.Sn/c1-4-19-14(17)10-13-12(2)11-16(18)9-7-5-6-8-15(13,16)3;3*1-3-4-2;/h2,13,18H,4-11H2,1,3H3;3*1,3-4H2,2H3;/t13-,15+,16-;;;;/m0..../s1
InChIKeyMDZOTIADPRTIAY-TYWVOMBXSA-N
XLogP7.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate with MolForge

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Related Compounds

(1R,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109629
(1S,3aS,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109630
(1R,3aS,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 11032300
(1S,3aR,5aS,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 14109631
(1R,3aR,5aR,8R,8aR,9aR)-8-hydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162995874
(2R)-2-[(3S,3'R,8aR)-3'-methyl-7-methylidenespiro[1,2,3a,4,5,6,8,8a-octahydroazulene-3,2'-oxirane]-2-yl]pentanoic acid
CID 141985398
8-hydroxy-8-methyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162852467
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 (1S,3aS,8aS)-3a-hydroxy-8-methylidene-1,2,3,4,5,6,7,8a-octahydroazulene-1-carboxylate
CID 10037211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate is CCCC[Sn](/C=C1\C[C@@]2(O)CCCCC[C@]2(C)[C@H]1CC(=O)OCC)(CCCC)CCCC.
What is the InChIKey of ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
The InChIKey is MDZOTIADPRTIAY-TYWVOMBXSA-N. The full InChI is InChI=1S/C16H25O3.3C4H9.Sn/c1-4-19-14(17)10-13-12(2)11-16(18)9-7-5-6-8-15(13,16)3;3*1-3-4-2;/h2,13,18H,4-11H2,1,3H3;3*1,3-4H2,2H3;/t13-,15+,16-;;;;/m0..../s1.
What are the key properties of ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate?
ethyl 2-[(1R,2E,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate has a molecular weight of 555.43 g/mol, XLogP of 7.98, 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,3aS,8aR)-3a-hydroxy-8a-methyl-2-(tributylstannylmethylidene)-3,4,5,6,7,8-hexahydro-1H-azulen-1-yl]acetate is sourced from PubChem (CID 10099204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).