1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one

C33H62O3Si2 — CID 138980512

IUPAC1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCC[C@H](C[C@H](C)/C=C/[C@H](C)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H62O3Si2/c1-24(2)38(25(3)4,26(5)6)21-20-32(36-37(13,14)33(10,11)12)28(8)19-18-27(7)22-30-16-15-17-31(35-30)23-29(9)34/h18-19,24-28,30-32H,15-17,22-23H2,1-14H3/b19-18+/t27-,28+,30-,31+,32+/m1/s1
InChIKeyAHBOCXCEYOUOPF-UQSYAMFTSA-N
MW563.03 g/mol
LogP9.73
Rot. Bonds12

About 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one

1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one (PubChem CID 138980512) has the molecular formula C33H62O3Si2 and a molecular weight of 563.03 g/mol. Its IUPAC name is 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one
PubChem CID138980512
Molecular FormulaC33H62O3Si2
Molecular Weight563.03 g/mol
Exact Mass562.42
IUPAC Name1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCC[C@H](C[C@H](C)/C=C/[C@H](C)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H62O3Si2/c1-24(2)38(25(3)4,26(5)6)21-20-32(36-37(13,14)33(10,11)12)28(8)19-18-27(7)22-30-16-15-17-31(35-30)23-29(9)34/h18-19,24-28,30-32H,15-17,22-23H2,1-14H3/b19-18+/t27-,28+,30-,31+,32+/m1/s1
InChIKeyAHBOCXCEYOUOPF-UQSYAMFTSA-N
XLogP9.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 59.73
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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Related Compounds

(E)-1-[(2R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]pent-3-en-2-one
CID 11267829
1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one
CID 11354117
1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one
CID 11429395
(E)-6-methyl-1-[(2S,5S,6R)-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]hept-3-en-2-one
CID 16742606
propan-2-yl 2-[(2S,4Z,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate
CID 45102886
propan-2-yl 2-[(2S,4E,6R)-6-[(6R,8R,9E,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate
CID 102173667
(2R,6S)-2-[(2R)-2-methyl-3-tri(propan-2-yl)silyloxypropyl]-6-prop-2-enyloxan-4-one
CID 132498240
1-[(2R,3S,6S)-6-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one
CID 177390551
propan-2-yl 2-[(2S,4E,6R)-6-[(6R,8R,11S,12S)-6,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8,11-dimethyl-2-oxotetradeca-9,13-dienyl]-4-(trimethylsilylmethylidene)oxan-2-yl]acetate
CID 177427505

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one (CID 138980512) is 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one is CC(=O)C[C@@H]1CCC[C@H](C[C@H](C)/C=C/[C@H](C)[C@H](C#C[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one?
The InChIKey is AHBOCXCEYOUOPF-UQSYAMFTSA-N. The full InChI is InChI=1S/C33H62O3Si2/c1-24(2)38(25(3)4,26(5)6)21-20-32(36-37(13,14)33(10,11)12)28(8)19-18-27(7)22-30-16-15-17-31(35-30)23-29(9)34/h18-19,24-28,30-32H,15-17,22-23H2,1-14H3/b19-18+/t27-,28+,30-,31+,32+/m1/s1.
What are the key properties of 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one?
1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one has a molecular weight of 563.03 g/mol, XLogP of 9.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-6-[(E,2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-8-tri(propan-2-yl)silyloct-3-en-7-ynyl]oxan-2-yl]propan-2-one is sourced from PubChem (CID 138980512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).