methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate

C31H62O4Si3 — CID 11146302

IUPACmethyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C[Si](C)(C)C)CC[C@H](C(C)C)[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O4Si3/c1-23(2)26-18-17-25(22-36(10,11)12)28(29(32)33-9)27(26)19-24(20-34-37(13,14)30(3,4)5)21-35-38(15,16)31(6,7)8/h19,23,26-27H,17-18,20-22H2,1-16H3/t26-,27-/m1/s1
InChIKeyKRPADTCLUWHUMO-KAYWLYCHSA-N
MW583.09 g/mol
LogP9.45
Rot. Bonds11

About methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate

methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate (PubChem CID 11146302) has the molecular formula C31H62O4Si3 and a molecular weight of 583.09 g/mol. Its IUPAC name is methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
PubChem CID11146302
Molecular FormulaC31H62O4Si3
Molecular Weight583.09 g/mol
Exact Mass582.40
IUPAC Namemethyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C[Si](C)(C)C)CC[C@H](C(C)C)[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O4Si3/c1-23(2)26-18-17-25(22-36(10,11)12)28(29(32)33-9)27(26)19-24(20-34-37(13,14)30(3,4)5)21-35-38(15,16)31(6,7)8/h19,23,26-27H,17-18,20-22H2,1-16H3/t26-,27-/m1/s1
InChIKeyKRPADTCLUWHUMO-KAYWLYCHSA-N
XLogP9.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate (CID 11146302) is methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate is COC(=O)C1=C(C[Si](C)(C)C)CC[C@H](C(C)C)[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
The InChIKey is KRPADTCLUWHUMO-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H62O4Si3/c1-23(2)26-18-17-25(22-36(10,11)12)28(29(32)33-9)27(26)19-24(20-34-37(13,14)30(3,4)5)21-35-38(15,16)31(6,7)8/h19,23,26-27H,17-18,20-22H2,1-16H3/t26-,27-/m1/s1.
What are the key properties of methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate?
methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate has a molecular weight of 583.09 g/mol, XLogP of 9.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6S)-6-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-5-propan-2-yl-2-(trimethylsilylmethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 11146302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).