[(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate

C31H54O3Si — CID 146166912

IUPAC[(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@@H](OC(=O)C(C)(C)C)C1=C(C)CC[C@H]2C(C)(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]12C
InChIInChI=1S/C31H54O3Si/c1-15-24(33-28(32)29(9,10)11)27-23(8)16-17-25-30(12,13)26(18-19-31(25,27)14)34-35(20(2)3,21(4)5)22(6)7/h1,20-22,24-26H,16-19H2,2-14H3/t24-,25+,26+,31+/m1/s1
InChIKeyGNCAOOILJYTWRB-OLHJXYGRSA-N
MW502.86 g/mol
LogP8.69
Rot. Bonds7

About [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate

[(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 146166912) has the molecular formula C31H54O3Si and a molecular weight of 502.86 g/mol. Its IUPAC name is [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate
PubChem CID146166912
Molecular FormulaC31H54O3Si
Molecular Weight502.86 g/mol
Exact Mass502.38
IUPAC Name[(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate
SMILESC#C[C@@H](OC(=O)C(C)(C)C)C1=C(C)CC[C@H]2C(C)(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]12C
InChIInChI=1S/C31H54O3Si/c1-15-24(33-28(32)29(9,10)11)27-23(8)16-17-25-30(12,13)26(18-19-31(25,27)14)34-35(20(2)3,21(4)5)22(6)7/h1,20-22,24-26H,16-19H2,2-14H3/t24-,25+,26+,31+/m1/s1
InChIKeyGNCAOOILJYTWRB-OLHJXYGRSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate (CID 146166912) is [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate is C#C[C@@H](OC(=O)C(C)(C)C)C1=C(C)CC[C@H]2C(C)(C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC[C@]12C.
What is the InChIKey of [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is GNCAOOILJYTWRB-OLHJXYGRSA-N. The full InChI is InChI=1S/C31H54O3Si/c1-15-24(33-28(32)29(9,10)11)27-23(8)16-17-25-30(12,13)26(18-19-31(25,27)14)34-35(20(2)3,21(4)5)22(6)7/h1,20-22,24-26H,16-19H2,2-14H3/t24-,25+,26+,31+/m1/s1.
What are the key properties of [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate?
[(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 502.86 g/mol, XLogP of 8.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]prop-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146166912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).