(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one

C29H46O3Si — CID 10863661

IUPAC(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC#C/C=C1/C(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)[C@]1(O)CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46O3Si/c1-7-8-13-16-24-27(30)25-22-17-18-23(21-22)26(25)29(24,31)19-14-11-9-10-12-15-20-32-33(5,6)28(2,3)4/h16-18,22-23,25-26,31H,7,9-12,14-15,19-21H2,1-6H3/b24-16-/t22-,23+,25-,26+,29-/m0/s1
InChIKeyIQIZMKNTTFBBCP-HRQULIEKSA-N
MW470.77 g/mol
LogP6.83
Rot. Bonds10

About (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10863661) has the molecular formula C29H46O3Si and a molecular weight of 470.77 g/mol. Its IUPAC name is (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10863661
Molecular FormulaC29H46O3Si
Molecular Weight470.77 g/mol
Exact Mass470.32
IUPAC Name(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCCC#C/C=C1/C(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)[C@]1(O)CCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H46O3Si/c1-7-8-13-16-24-27(30)25-22-17-18-23(21-22)26(25)29(24,31)19-14-11-9-10-12-15-20-32-33(5,6)28(2,3)4/h16-18,22-23,25-26,31H,7,9-12,14-15,19-21H2,1-6H3/b24-16-/t22-,23+,25-,26+,29-/m0/s1
InChIKeyIQIZMKNTTFBBCP-HRQULIEKSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10863661) is (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one is CCC#C/C=C1/C(=O)[C@@H]2[C@@H]([C@@H]3C=C[C@H]2C3)[C@]1(O)CCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is IQIZMKNTTFBBCP-HRQULIEKSA-N. The full InChI is InChI=1S/C29H46O3Si/c1-7-8-13-16-24-27(30)25-22-17-18-23(21-22)26(25)29(24,31)19-14-11-9-10-12-15-20-32-33(5,6)28(2,3)4/h16-18,22-23,25-26,31H,7,9-12,14-15,19-21H2,1-6H3/b24-16-/t22-,23+,25-,26+,29-/m0/s1.
What are the key properties of (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 470.77 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4E,5R,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxy-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10863661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).