ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate

C31H52O6Si — CID 11541236

IUPACethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/[C@@]1(C)CC[C@@]2(C)C(=C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C31H52O6Si/c1-13-34-24(33)18-21(32)14-15-30(9)16-17-31(10)22(19-23(30)37-38(11,12)28(4,5)6)26-27(25(31)20(2)3)36-29(7,8)35-26/h14-15,19-20,23,25-27H,13,16-18H2,1-12H3/b15-14+/t23-,25-,26+,27-,30-,31-/m0/s1
InChIKeyWWTSBCRNLGJVKB-QVNFZEBOSA-N
MW548.84 g/mol
LogP6.99
Rot. Bonds8

About ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate

ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate (PubChem CID 11541236) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate
PubChem CID11541236
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Nameethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/[C@@]1(C)CC[C@@]2(C)C(=C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C
InChIInChI=1S/C31H52O6Si/c1-13-34-24(33)18-21(32)14-15-30(9)16-17-31(10)22(19-23(30)37-38(11,12)28(4,5)6)26-27(25(31)20(2)3)36-29(7,8)35-26/h14-15,19-20,23,25-27H,13,16-18H2,1-12H3/b15-14+/t23-,25-,26+,27-,30-,31-/m0/s1
InChIKeyWWTSBCRNLGJVKB-QVNFZEBOSA-N
XLogP6.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate with MolForge

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Related Compounds

ethyl (3aR,5S,6R,8aR,9R,9aS)-5-[(2R)-but-3-en-2-yl]-5-hydroxy-2,2,8a-trimethyl-9-propan-2-yl-6-prop-2-enyl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 101243407
ethyl 2-[(1R,5R,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472100
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
ethyl (4R)-4-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pentanoate
CID 11153039
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11348953
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol
CID 170702889
ethyl (4S,5R)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11653401
3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate
CID 100939783

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate?
The IUPAC name of ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate (CID 11541236) is ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate.
What is the SMILES notation for ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate?
The canonical SMILES for ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate is CCOC(=O)CC(=O)/C=C/[C@@]1(C)CC[C@@]2(C)C(=C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1[C@@H]2C(C)C.
What is the InChIKey of ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate?
The InChIKey is WWTSBCRNLGJVKB-QVNFZEBOSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-13-34-24(33)18-21(32)14-15-30(9)16-17-31(10)22(19-23(30)37-38(11,12)28(4,5)6)26-27(25(31)20(2)3)36-29(7,8)35-26/h14-15,19-20,23,25-27H,13,16-18H2,1-12H3/b15-14+/t23-,25-,26+,27-,30-,31-/m0/s1.
What are the key properties of ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate?
ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate has a molecular weight of 548.84 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(3aR,5S,6R,8aR,9R,9aS)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6,8a-tetramethyl-9-propan-2-yl-3a,5,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopent-4-enoate is sourced from PubChem (CID 11541236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).