(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol

C28H50O5Si2 — CID 139616241

IUPAC(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C/COC1CCCCO1
InChIInChI=1S/C28H50O5Si2/c1-21(17-19-31-24-14-12-13-18-30-24)15-16-22-20-23(32-34(8,9)27(2,3)4)26(25(22)29)33-35(10,11)28(5,6)7/h17,20,23-26,29H,12-14,18-19H2,1-11H3/b21-17-/t23-,24?,25+,26-/m1/s1
InChIKeyPWVQOALGPQRENU-UZGQSUOQSA-N
MW522.88 g/mol
LogP6.56
Rot. Bonds7

About (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol

(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol (PubChem CID 139616241) has the molecular formula C28H50O5Si2 and a molecular weight of 522.88 g/mol. Its IUPAC name is (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
PubChem CID139616241
Molecular FormulaC28H50O5Si2
Molecular Weight522.88 g/mol
Exact Mass522.32
IUPAC Name(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C/COC1CCCCO1
InChIInChI=1S/C28H50O5Si2/c1-21(17-19-31-24-14-12-13-18-30-24)15-16-22-20-23(32-34(8,9)27(2,3)4)26(25(22)29)33-35(10,11)28(5,6)7/h17,20,23-26,29H,12-14,18-19H2,1-11H3/b21-17-/t23-,24?,25+,26-/m1/s1
InChIKeyPWVQOALGPQRENU-UZGQSUOQSA-N
XLogP6.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.88
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-7-(oxan-2-yloxy)hept-5-en-2-ol
CID 42631871
6,10-Dimethyl-12-(oxan-2-yloxy)-1-trimethylsilyldodeca-6,10-dien-1-yn-3-ol
CID 54357334
(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)-1-trimethylsilyldodeca-6,10-dien-1-yn-3-ol
CID 70394079
(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616237
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139616242
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616243
tert-butyl-dimethyl-[[(1S,2R,5R)-4-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-6-oxabicyclo[3.1.0]hex-3-en-2-yl]oxy]silane
CID 139616244
(1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
CID 139616249
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
CID 139616255
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139616256
4-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1-ethoxyethoxy)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-yl]but-2-yn-1-ol
CID 10941382
(2S,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-propan-2-yloxy-4-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-ol
CID 11327011

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The IUPAC name of (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol (CID 139616241) is (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol is C/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C/COC1CCCCO1.
What is the InChIKey of (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The InChIKey is PWVQOALGPQRENU-UZGQSUOQSA-N. The full InChI is InChI=1S/C28H50O5Si2/c1-21(17-19-31-24-14-12-13-18-30-24)15-16-22-20-23(32-34(8,9)27(2,3)4)26(25(22)29)33-35(10,11)28(5,6)7/h17,20,23-26,29H,12-14,18-19H2,1-11H3/b21-17-/t23-,24?,25+,26-/m1/s1.
What are the key properties of (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol has a molecular weight of 522.88 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 139616241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).