[(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate

C31H56O6Si — CID 118718427

IUPAC[(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate
SMILESC=C(C)CC(OC(=O)C(C)(C)CC)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C31H56O6Si/c1-12-31(8,9)29(34)36-26(17-20(2)3)28-24(21(4)13-16-25(28)32)15-14-22-18-23(19-27(33)35-22)37-38(10,11)30(5,6)7/h21-26,28,32H,2,12-19H2,1,3-11H3/t21-,22+,23+,24-,25+,26?,28?/m0/s1
InChIKeyAMEKTZOFUFOJDQ-NVZUZFCYSA-N
MW552.87 g/mol
LogP7.20
Rot. Bonds11

About [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate

[(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate (PubChem CID 118718427) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate
PubChem CID118718427
Molecular FormulaC31H56O6Si
Molecular Weight552.87 g/mol
Exact Mass552.38
IUPAC Name[(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate
SMILESC=C(C)CC(OC(=O)C(C)(C)CC)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C31H56O6Si/c1-12-31(8,9)29(34)36-26(17-20(2)3)28-24(21(4)13-16-25(28)32)15-14-22-18-23(19-27(33)35-22)37-38(10,11)30(5,6)7/h21-26,28,32H,2,12-19H2,1,3-11H3/t21-,22+,23+,24-,25+,26?,28?/m0/s1
InChIKeyAMEKTZOFUFOJDQ-NVZUZFCYSA-N
XLogP7.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate (CID 118718427) is [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate is C=C(C)CC(OC(=O)C(C)(C)CC)C1[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate?
The InChIKey is AMEKTZOFUFOJDQ-NVZUZFCYSA-N. The full InChI is InChI=1S/C31H56O6Si/c1-12-31(8,9)29(34)36-26(17-20(2)3)28-24(21(4)13-16-25(28)32)15-14-22-18-23(19-27(33)35-22)37-38(10,11)30(5,6)7/h21-26,28,32H,2,12-19H2,1,3-11H3/t21-,22+,23+,24-,25+,26?,28?/m0/s1.
What are the key properties of [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate?
[(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate has a molecular weight of 552.87 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,3S,6R)-2-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-methylcyclohexyl]-3-methylbut-3-enyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118718427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).