(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol

C27H50O3Si2 — CID 135069827

IUPAC(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol
SMILESCC1=CC[C@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C=C1C(O)[C@H](O)CC#C[Si](C)(C)C
InChIInChI=1S/C27H50O3Si2/c1-19(2)32(20(3)4,21(5)6)30-18-23(8)24-15-14-22(7)25(17-24)27(29)26(28)13-12-16-31(9,10)11/h14,17,19-21,23-24,26-29H,13,15,18H2,1-11H3/t23-,24+,26-,27?/m1/s1
InChIKeyLLEXOEVTIZFLPF-RJSXWIPISA-N
MW478.87 g/mol
LogP6.70
Rot. Bonds10

About (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol

(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol (PubChem CID 135069827) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol.

Molecular Properties

Compound Name(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol
PubChem CID135069827
Molecular FormulaC27H50O3Si2
Molecular Weight478.87 g/mol
Exact Mass478.33
IUPAC Name(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol
SMILESCC1=CC[C@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C=C1C(O)[C@H](O)CC#C[Si](C)(C)C
InChIInChI=1S/C27H50O3Si2/c1-19(2)32(20(3)4,21(5)6)30-18-23(8)24-15-14-22(7)25(17-24)27(29)26(28)13-12-16-31(9,10)11/h14,17,19-21,23-24,26-29H,13,15,18H2,1-11H3/t23-,24+,26-,27?/m1/s1
InChIKeyLLEXOEVTIZFLPF-RJSXWIPISA-N
XLogP6.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-1-[(3R)-6-methyl-3-propan-2-ylcyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol
CID 11077660
(3R,4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-ol
CID 23726370
(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol
CID 134942753
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol
CID 135013443
(4E,6S,7S,10E)-1-[tert-butyl(dimethyl)silyl]oxy-4,10-dimethyl-7-[(Z)-prop-1-enyl]trideca-4,10,12-trien-6-ol
CID 173714214
(4S,7E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,8-trimethyl-6-methylideneundeca-1,7-dien-3-ol
CID 10545961
(2E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,7-dien-5-yn-4-ol
CID 10740655
(1S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 10859820
(E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-2-en-8-yn-1-ol
CID 10946849
(4Z)-4-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynylidene]-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]cyclopent-2-en-1-ol
CID 11133822
(4S,7E,9R)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-ol
CID 11337128
(1S,2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol
CID 11363603

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol?
The IUPAC name of (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol (CID 135069827) is (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol.
What is the SMILES notation for (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol?
The canonical SMILES for (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol is CC1=CC[C@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)C=C1C(O)[C@H](O)CC#C[Si](C)(C)C.
What is the InChIKey of (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol?
The InChIKey is LLEXOEVTIZFLPF-RJSXWIPISA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-19(2)32(20(3)4,21(5)6)30-18-23(8)24-15-14-22(7)25(17-24)27(29)26(28)13-12-16-31(9,10)11/h14,17,19-21,23-24,26-29H,13,15,18H2,1-11H3/t23-,24+,26-,27?/m1/s1.
What are the key properties of (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol?
(2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol has a molecular weight of 478.87 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-6-methyl-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]-5-trimethylsilylpent-4-yne-1,2-diol is sourced from PubChem (CID 135069827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).