(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one

C22H39BrO3Si — CID 57333750

IUPAC(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
SMILESC=C(Br)C[C@]1(CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CCC(OC)=CC1=O
InChIInChI=1S/C22H39BrO3Si/c1-16(2)19(26-27(8,9)21(4,5)6)11-13-22(15-17(3)23)12-10-18(25-7)14-20(22)24/h14,16,19H,3,10-13,15H2,1-2,4-9H3/t19-,22+/m0/s1
InChIKeyJJXWLNJEDGRYSH-SIKLNZKXSA-N
MW459.54 g/mol
LogP6.99
Rot. Bonds9

About (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one

(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one (PubChem CID 57333750) has the molecular formula C22H39BrO3Si and a molecular weight of 459.54 g/mol. Its IUPAC name is (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
PubChem CID57333750
Molecular FormulaC22H39BrO3Si
Molecular Weight459.54 g/mol
Exact Mass458.19
IUPAC Name(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one
SMILESC=C(Br)C[C@]1(CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CCC(OC)=CC1=O
InChIInChI=1S/C22H39BrO3Si/c1-16(2)19(26-27(8,9)21(4,5)6)11-13-22(15-17(3)23)12-10-18(25-7)14-20(22)24/h14,16,19H,3,10-13,15H2,1-2,4-9H3/t19-,22+/m0/s1
InChIKeyJJXWLNJEDGRYSH-SIKLNZKXSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The IUPAC name of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one (CID 57333750) is (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one is C=C(Br)C[C@]1(CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)CCC(OC)=CC1=O.
What is the InChIKey of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
The InChIKey is JJXWLNJEDGRYSH-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H39BrO3Si/c1-16(2)19(26-27(8,9)21(4,5)6)11-13-22(15-17(3)23)12-10-18(25-7)14-20(22)24/h14,16,19H,3,10-13,15H2,1-2,4-9H3/t19-,22+/m0/s1.
What are the key properties of (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one?
(6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one has a molecular weight of 459.54 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-bromoprop-2-enyl)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 57333750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).