(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one

C29H56O3Si2 — CID 54325775

IUPAC(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)CCCC
InChIInChI=1S/C29H56O3Si2/c1-14-16-18-22(3)26(31-33(10,11)28(4,5)6)20-19-24-23(17-15-2)25(30)21-27(24)32-34(12,13)29(7,8)9/h15,19-20,22-24,26-27H,2,14,16-18,21H2,1,3-13H3/t22?,23-,24-,26-,27-/m1/s1
InChIKeySUUUFDJYGQAWQU-GJOSXCIKSA-N
MW508.94 g/mol
LogP8.93
Rot. Bonds12

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one (PubChem CID 54325775) has the molecular formula C29H56O3Si2 and a molecular weight of 508.94 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one
PubChem CID54325775
Molecular FormulaC29H56O3Si2
Molecular Weight508.94 g/mol
Exact Mass508.38
IUPAC Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)CCCC
InChIInChI=1S/C29H56O3Si2/c1-14-16-18-22(3)26(31-33(10,11)28(4,5)6)20-19-24-23(17-15-2)25(30)21-27(24)32-34(12,13)29(7,8)9/h15,19-20,22-24,26-27H,2,14,16-18,21H2,1,3-13H3/t22?,23-,24-,26-,27-/m1/s1
InChIKeySUUUFDJYGQAWQU-GJOSXCIKSA-N
XLogP8.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 58.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one (CID 54325775) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one is C=CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)CCCC.
What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one?
The InChIKey is SUUUFDJYGQAWQU-GJOSXCIKSA-N. The full InChI is InChI=1S/C29H56O3Si2/c1-14-16-18-22(3)26(31-33(10,11)28(4,5)6)20-19-24-23(17-15-2)25(30)21-27(24)32-34(12,13)29(7,8)9/h15,19-20,22-24,26-27H,2,14,16-18,21H2,1,3-13H3/t22?,23-,24-,26-,27-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one?
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one has a molecular weight of 508.94 g/mol, XLogP of 8.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 54325775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).