(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

C30H46O6Si — CID 139616256

IUPAC(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
SMILESC#CCC1(O)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](OC2CCCCO2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46O6Si/c1-8-18-30(31)24(16-15-23(2)17-21-34-26-13-9-11-19-32-26)22-25(35-27-14-10-12-20-33-27)28(30)36-37(6,7)29(3,4)5/h1,17,22,25-28,31H,9-14,18-21H2,2-7H3/b23-17-/t25-,26?,27?,28+,30?/m1/s1
InChIKeyVYEUIGZUQLZJEV-USDIKXQGSA-N
MW530.78 g/mol
LogP5.48
Rot. Bonds8

About (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

(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 (PubChem CID 139616256) has the molecular formula C30H46O6Si and a molecular weight of 530.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139616256
Molecular FormulaC30H46O6Si
Molecular Weight530.78 g/mol
Exact Mass530.31
IUPAC Name(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
SMILESC#CCC1(O)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](OC2CCCCO2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46O6Si/c1-8-18-30(31)24(16-15-23(2)17-21-34-26-13-9-11-19-32-26)22-25(35-27-14-10-12-20-33-27)28(30)36-37(6,7)29(3,4)5/h1,17,22,25-28,31H,9-14,18-21H2,2-7H3/b23-17-/t25-,26?,27?,28+,30?/m1/s1
InChIKeyVYEUIGZUQLZJEV-USDIKXQGSA-N
XLogP5.48
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCC1(O)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](OC2CCCCO2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is VYEUIGZUQLZJEV-USDIKXQGSA-N. The full InChI is InChI=1S/C30H46O6Si/c1-8-18-30(31)24(16-15-23(2)17-21-34-26-13-9-11-19-32-26)22-25(35-27-14-10-12-20-33-27)28(30)36-37(6,7)29(3,4)5/h1,17,22,25-28,31H,9-14,18-21H2,2-7H3/b23-17-/t25-,26?,27?,28+,30?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.78 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139616256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).