trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one

C32H56O3Si2 — CID 11827700

IUPACtrans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CCC(=O)C[C@H]1c1c(O[Si](C)(C)C(C)(C)C)cc(CCCCC)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O3Si2/c1-14-15-16-17-24-20-28(34-36(10,11)31(4,5)6)30(27-22-25(33)18-19-26(27)23(2)3)29(21-24)35-37(12,13)32(7,8)9/h20-21,26-27H,2,14-19,22H2,1,3-13H3/t26-,27+/m0/s1
InChIKeyZOKJWXRSUCXNAL-RRPNLBNLSA-N
MW544.97 g/mol
LogP10.22
Rot. Bonds10

About trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one

trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 11827700) has the molecular formula C32H56O3Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one
PubChem CID11827700
Molecular FormulaC32H56O3Si2
Molecular Weight544.97 g/mol
Exact Mass544.38
IUPAC Nametrans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CCC(=O)C[C@H]1c1c(O[Si](C)(C)C(C)(C)C)cc(CCCCC)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O3Si2/c1-14-15-16-17-24-20-28(34-36(10,11)31(4,5)6)30(27-22-25(33)18-19-26(27)23(2)3)29(21-24)35-37(12,13)32(7,8)9/h20-21,26-27H,2,14-19,22H2,1,3-13H3/t26-,27+/m0/s1
InChIKeyZOKJWXRSUCXNAL-RRPNLBNLSA-N
XLogP10.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 510.22
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one (CID 11827700) is trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CCC(=O)C[C@H]1c1c(O[Si](C)(C)C(C)(C)C)cc(CCCCC)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is ZOKJWXRSUCXNAL-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H56O3Si2/c1-14-15-16-17-24-20-28(34-36(10,11)31(4,5)6)30(27-22-25(33)18-19-26(27)23(2)3)29(21-24)35-37(12,13)32(7,8)9/h20-21,26-27H,2,14-19,22H2,1,3-13H3/t26-,27+/m0/s1.
What are the key properties of trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one?
trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 544.97 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-pentylphenyl]-4-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 11827700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).